N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-[3-(diethylcarbamoyl)piperidin-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-[4-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate

C122H129Cl5F5N23O16 — CID 158594048

About N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-[3-(diethylcarbamoyl)piperidin-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-[4-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate

N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-[3-(diethylcarbamoyl)piperidin-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-[4-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate (PubChem CID 158594048) has the molecular formula C122H129Cl5F5N23O16 and a molecular weight of 2445.77 g/mol. Its IUPAC name is N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-[3-(diethylcarbamoyl)piperidin-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-[4-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-[3-(diethylcarbamoyl)piperidin-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-[4-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate
• PubChem CID: 158594048
• Molecular Formula: C122H129Cl5F5N23O16
• Molecular Weight: 2445.77 g/mol
• Exact Mass: 2441.84
• IUPAC Name: N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-[3-(diethylcarbamoyl)piperidin-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-[4-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate
• SMILES: CC(=O)N1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.CCN(CC)C(=O)C1CCCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)C1.CCOC(=O)C1CCCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)C1.NC(=O)C1CCCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)C1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(CCO)CC1)c1cc2cc(Cl)ncc2[nH]1
• InChI: InChI=1S/C27H31ClFN5O3.C25H26ClFN4O4.C24H26ClFN4O3.2C23H23ClFN5O3/c1-3-33(4-2)26(36)18-6-5-11-34(16-18)27(37)22(12-17-7-9-20(29)10-8-17)32-25(35)21-13-19-14-24(28)30-15-23(19)31-21;1-2-35-25(34)16-4-3-9-31(14-16)24(33)20(10-15-5-7-18(27)8-6-15)30-23(32)19-11-17-12-22(26)28-13-21(17)29-19;25-22-13-17-12-19(28-21(17)14-27-22)23(32)29-20(11-16-1-3-18(26)4-2-16)24(33)30-8-5-15(6-9-30)7-10-31;1-14(31)29-6-8-30(9-7-29)23(33)19(10-15-2-4-17(25)5-3-15)28-22(32)18-11-16-12-21(24)26-13-20(16)27-18;24-20-10-15-9-17(28-19(15)11-27-20)22(32)29-18(8-13-3-5-16(25)6-4-13)23(33)30-7-1-2-14(12-30)21(26)31/h7-10,13-15,18,22,31H,3-6,11-12,16H2,1-2H3,(H,32,35);5-8,11-13,16,20,29H,2-4,9-10,14H2,1H3,(H,30,32);1-4,12-15,20,28,31H,5-11H2,(H,29,32);2-5,11-13,19,27H,6-10H2,1H3,(H,28,32);3-6,9-11,14,18,28H,1-2,7-8,12H2,(H2,26,31)(H,29,32)/t18?,22-;16?,20-;20-;19-;14?,18-/m00000/s1
• InChIKey: HUUKHTVMMQESRS-LOWNJJATSA-N
• XLogP: 15.43
• TPSA: 520.69 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2445.77
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-[3-(diethylcarbamoyl)piperidin-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-[4-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate?

The IUPAC name of N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-[3-(diethylcarbamoyl)piperidin-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-[4-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate (CID 158594048) is N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-[3-(diethylcarbamoyl)piperidin-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-[4-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate.

What is the SMILES notation for N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-[3-(diethylcarbamoyl)piperidin-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-[4-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate?

The canonical SMILES for N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-[3-(diethylcarbamoyl)piperidin-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-[4-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate is CC(=O)N1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.CCN(CC)C(=O)C1CCCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)C1.CCOC(=O)C1CCCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)C1.NC(=O)C1CCCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)C1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(CCO)CC1)c1cc2cc(Cl)ncc2[nH]1.

What is the InChIKey of N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-[3-(diethylcarbamoyl)piperidin-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-[4-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate?

The InChIKey is HUUKHTVMMQESRS-LOWNJJATSA-N. The full InChI is InChI=1S/C27H31ClFN5O3.C25H26ClFN4O4.C24H26ClFN4O3.2C23H23ClFN5O3/c1-3-33(4-2)26(36)18-6-5-11-34(16-18)27(37)22(12-17-7-9-20(29)10-8-17)32-25(35)21-13-19-14-24(28)30-15-23(19)31-21;1-2-35-25(34)16-4-3-9-31(14-16)24(33)20(10-15-5-7-18(27)8-6-15)30-23(32)19-11-17-12-22(26)28-13-21(17)29-19;25-22-13-17-12-19(28-21(17)14-27-22)23(32)29-20(11-16-1-3-18(26)4-2-16)24(33)30-8-5-15(6-9-30)7-10-31;1-14(31)29-6-8-30(9-7-29)23(33)19(10-15-2-4-17(25)5-3-15)28-22(32)18-11-16-12-21(24)26-13-20(16)27-18;24-20-10-15-9-17(28-19(15)11-27-20)22(32)29-18(8-13-3-5-16(25)6-4-13)23(33)30-7-1-2-14(12-30)21(26)31/h7-10,13-15,18,22,31H,3-6,11-12,16H2,1-2H3,(H,32,35);5-8,11-13,16,20,29H,2-4,9-10,14H2,1H3,(H,30,32);1-4,12-15,20,28,31H,5-11H2,(H,29,32);2-5,11-13,19,27H,6-10H2,1H3,(H,28,32);3-6,9-11,14,18,28H,1-2,7-8,12H2,(H2,26,31)(H,29,32)/t18?,22-;16?,20-;20-;19-;14?,18-/m00000/s1.

What are the key properties of N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-[3-(diethylcarbamoyl)piperidin-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-[4-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate?

N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-[3-(diethylcarbamoyl)piperidin-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-[4-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate has a molecular weight of 2445.77 g/mol, XLogP of 15.43, 33 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-[3-(diethylcarbamoyl)piperidin-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-[4-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 158594048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).