tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;5-chloro-N-[(2S)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;methyl (1R)-2-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]cyclopentane-1-carboxylate

C125H131Cl5F5N23O18 — CID 158391866

About tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;5-chloro-N-[(2S)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;methyl (1R)-2-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]cyclopentane-1-carboxylate

tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;5-chloro-N-[(2S)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;methyl (1R)-2-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]cyclopentane-1-carboxylate (PubChem CID 158391866) has the molecular formula C125H131Cl5F5N23O18 and a molecular weight of 2515.82 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;5-chloro-N-[(2S)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;methyl (1R)-2-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;5-chloro-N-[(2S)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;methyl (1R)-2-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]cyclopentane-1-carboxylate
• PubChem CID: 158391866
• Molecular Formula: C125H131Cl5F5N23O18
• Molecular Weight: 2515.82 g/mol
• Exact Mass: 2511.84
• IUPAC Name: tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;5-chloro-N-[(2S)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;methyl (1R)-2-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]cyclopentane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.CC(C)(C)OC(=O)N1CCCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.COC(=O)[C@@H]1CCCC1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCN(C(=O)C2CC2)CC1)c1cc2cc(Cl)ncc2[nH]1.O=C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CCN1
• InChI: InChI=1S/2C27H31ClFN5O4.C25H25ClFN5O3.C24H23ClFN3O4.C22H21ClFN5O3/c1-27(2,3)38-26(37)34-10-4-9-33(11-12-34)25(36)21(13-17-5-7-19(29)8-6-17)32-24(35)20-14-18-15-23(28)30-16-22(18)31-20;1-27(2,3)38-26(37)34-10-8-19(9-11-34)31-24(35)20(12-16-4-6-18(29)7-5-16)33-25(36)21-13-17-14-23(28)30-15-22(17)32-21;26-22-13-17-12-19(29-21(17)14-28-22)23(33)30-20(11-15-1-5-18(27)6-2-15)25(35)32-9-7-31(8-10-32)24(34)16-3-4-16;1-33-24(32)17-4-2-3-16(17)22(30)18(9-13-5-7-15(26)8-6-13)29-23(31)19-10-14-11-21(25)27-12-20(14)28-19;23-19-11-14-10-16(27-18(14)12-26-19)21(31)28-17(9-13-1-3-15(24)4-2-13)22(32)29-7-5-20(30)25-6-8-29/h5-8,14-16,21,31H,4,9-13H2,1-3H3,(H,32,35);4-7,13-15,19-20,32H,8-12H2,1-3H3,(H,31,35)(H,33,36);1-2,5-6,12-14,16,20,29H,3-4,7-11H2,(H,30,33);5-8,10-12,16-18,28H,2-4,9H2,1H3,(H,29,31);1-4,10-12,17,27H,5-9H2,(H,25,30)(H,28,31)/t21-;2*20-;16?,17-,18+;17-/m00010/s1
• InChIKey: GXBDSWFEDBGYNJ-VQTIAPKUSA-N
• XLogP: 17.06
• TPSA: 530.79 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2515.82
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;5-chloro-N-[(2S)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;methyl (1R)-2-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]cyclopentane-1-carboxylate?

The IUPAC name of tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;5-chloro-N-[(2S)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;methyl (1R)-2-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]cyclopentane-1-carboxylate (CID 158391866) is tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;5-chloro-N-[(2S)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;methyl (1R)-2-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]cyclopentane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;5-chloro-N-[(2S)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;methyl (1R)-2-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]cyclopentane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;5-chloro-N-[(2S)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;methyl (1R)-2-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]cyclopentane-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.CC(C)(C)OC(=O)N1CCCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.COC(=O)[C@@H]1CCCC1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCN(C(=O)C2CC2)CC1)c1cc2cc(Cl)ncc2[nH]1.O=C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CCN1.

What is the InChIKey of tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;5-chloro-N-[(2S)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;methyl (1R)-2-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]cyclopentane-1-carboxylate?

The InChIKey is GXBDSWFEDBGYNJ-VQTIAPKUSA-N. The full InChI is InChI=1S/2C27H31ClFN5O4.C25H25ClFN5O3.C24H23ClFN3O4.C22H21ClFN5O3/c1-27(2,3)38-26(37)34-10-4-9-33(11-12-34)25(36)21(13-17-5-7-19(29)8-6-17)32-24(35)20-14-18-15-23(28)30-16-22(18)31-20;1-27(2,3)38-26(37)34-10-8-19(9-11-34)31-24(35)20(12-16-4-6-18(29)7-5-16)33-25(36)21-13-17-14-23(28)30-15-22(17)32-21;26-22-13-17-12-19(29-21(17)14-28-22)23(33)30-20(11-15-1-5-18(27)6-2-15)25(35)32-9-7-31(8-10-32)24(34)16-3-4-16;1-33-24(32)17-4-2-3-16(17)22(30)18(9-13-5-7-15(26)8-6-13)29-23(31)19-10-14-11-21(25)27-12-20(14)28-19;23-19-11-14-10-16(27-18(14)12-26-19)21(31)28-17(9-13-1-3-15(24)4-2-13)22(32)29-7-5-20(30)25-6-8-29/h5-8,14-16,21,31H,4,9-13H2,1-3H3,(H,32,35);4-7,13-15,19-20,32H,8-12H2,1-3H3,(H,31,35)(H,33,36);1-2,5-6,12-14,16,20,29H,3-4,7-11H2,(H,30,33);5-8,10-12,16-18,28H,2-4,9H2,1H3,(H,29,31);1-4,10-12,17,27H,5-9H2,(H,25,30)(H,28,31)/t21-;2*20-;16?,17-,18+;17-/m00010/s1.

What are the key properties of tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;5-chloro-N-[(2S)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;methyl (1R)-2-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]cyclopentane-1-carboxylate?

tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;5-chloro-N-[(2S)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;methyl (1R)-2-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]cyclopentane-1-carboxylate has a molecular weight of 2515.82 g/mol, XLogP of 17.06, 29 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;5-chloro-N-[(2S)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;methyl (1R)-2-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 158391866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).