(2S,4R)-N-[(1S)-3-[4-[4-[5-[2-[4-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propylcarbamoyl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C77H82F4N14O8S — CID 167097728

About (2S,4R)-N-[(1S)-3-[4-[4-[5-[2-[4-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propylcarbamoyl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-3-[4-[4-[5-[2-[4-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propylcarbamoyl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 167097728) has the molecular formula C77H82F4N14O8S and a molecular weight of 1439.65 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-3-[4-[4-[5-[2-[4-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propylcarbamoyl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-3-[4-[4-[5-[2-[4-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propylcarbamoyl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 167097728
• Molecular Formula: C77H82F4N14O8S
• Molecular Weight: 1439.65 g/mol
• Exact Mass: 1438.61
• IUPAC Name: (2S,4R)-N-[(1S)-3-[4-[4-[5-[2-[4-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propylcarbamoyl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](CC(=O)N2CCC(N3CCN(c4ccc(C#Cc5ccc(C(=O)NCCCn6cc(-c7ccc8c(c7)CCN8C(=O)Cc7cccc(OC(F)(F)F)c7)c7c(N)ncnc76)cc5)cn4)CC3)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C77H82F4N14O8S/c1-47-67(104-46-87-47)52-18-16-51(17-19-52)60(88-72(100)62-40-57(96)43-95(62)73(101)68(75(2,3)4)89-74(102)76(78)26-27-76)41-64(97)92-30-24-56(25-31-92)90-33-35-91(36-34-90)63-22-13-49(42-84-63)10-9-48-11-14-53(15-12-48)71(99)83-28-6-29-93-44-59(66-69(82)85-45-86-70(66)93)54-20-21-61-55(39-54)23-32-94(61)65(98)38-50-7-5-8-58(37-50)103-77(79,80)81/h5,7-8,11-22,37,39,42,44-46,56-57,60,62,68,96H,6,23-36,38,40-41,43H2,1-4H3,(H,83,99)(H,88,100)(H,89,102)(H2,82,85,86)/t57-,60+,62+,68-/m1/s1
• InChIKey: NDASARYNESRCQX-VJLDULPNSA-N
• XLogP: 9.11
• TPSA: 266.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1439.65
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-3-[4-[4-[5-[2-[4-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propylcarbamoyl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S)-3-[4-[4-[5-[2-[4-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propylcarbamoyl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 167097728) is (2S,4R)-N-[(1S)-3-[4-[4-[5-[2-[4-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propylcarbamoyl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S)-3-[4-[4-[5-[2-[4-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propylcarbamoyl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S)-3-[4-[4-[5-[2-[4-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propylcarbamoyl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](CC(=O)N2CCC(N3CCN(c4ccc(C#Cc5ccc(C(=O)NCCCn6cc(-c7ccc8c(c7)CCN8C(=O)Cc7cccc(OC(F)(F)F)c7)c7c(N)ncnc76)cc5)cn4)CC3)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-N-[(1S)-3-[4-[4-[5-[2-[4-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propylcarbamoyl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is NDASARYNESRCQX-VJLDULPNSA-N. The full InChI is InChI=1S/C77H82F4N14O8S/c1-47-67(104-46-87-47)52-18-16-51(17-19-52)60(88-72(100)62-40-57(96)43-95(62)73(101)68(75(2,3)4)89-74(102)76(78)26-27-76)41-64(97)92-30-24-56(25-31-92)90-33-35-91(36-34-90)63-22-13-49(42-84-63)10-9-48-11-14-53(15-12-48)71(99)83-28-6-29-93-44-59(66-69(82)85-45-86-70(66)93)54-20-21-61-55(39-54)23-32-94(61)65(98)38-50-7-5-8-58(37-50)103-77(79,80)81/h5,7-8,11-22,37,39,42,44-46,56-57,60,62,68,96H,6,23-36,38,40-41,43H2,1-4H3,(H,83,99)(H,88,100)(H,89,102)(H2,82,85,86)/t57-,60+,62+,68-/m1/s1.

What are the key properties of (2S,4R)-N-[(1S)-3-[4-[4-[5-[2-[4-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propylcarbamoyl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S)-3-[4-[4-[5-[2-[4-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propylcarbamoyl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1439.65 g/mol, XLogP of 9.11, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-3-[4-[4-[5-[2-[4-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propylcarbamoyl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 167097728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).