N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-pyrrolidin-1-ylacetamide

C42H39ClF6N8O3 — CID 78321720

About N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-pyrrolidin-1-ylacetamide

N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-pyrrolidin-1-ylacetamide (PubChem CID 78321720) has the molecular formula C42H39ClF6N8O3 and a molecular weight of 853.27 g/mol. Its IUPAC name is N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

• Compound Name: N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-pyrrolidin-1-ylacetamide
• PubChem CID: 78321720
• Molecular Formula: C42H39ClF6N8O3
• Molecular Weight: 853.27 g/mol
• Exact Mass: 852.27
• IUPAC Name: N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-pyrrolidin-1-ylacetamide
• SMILES: Cn1nc(NC(=O)CN2CCCC2)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C42H39ClF6N8O3/c1-41(2,60)11-10-24-6-7-25(26-8-9-29(43)34-37(26)55(3)54-40(34)52-31(58)19-56-12-4-5-13-56)35(50-24)30(16-21-14-22(44)17-23(45)15-21)51-32(59)20-57-38-33(36(53-57)39(46)47)27-18-28(27)42(38,48)49/h6-9,14-15,17,27-28,30,39,60H,4-5,12-13,16,18-20H2,1-3H3,(H,51,59)(H,52,54,58)/t27-,28+,30-/m0/s1
• InChIKey: TZSGNXSVBVBRQN-LXQNXJGFSA-N
• XLogP: 7.17
• TPSA: 130.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.27
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-pyrrolidin-1-ylacetamide?

The IUPAC name of N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-pyrrolidin-1-ylacetamide (CID 78321720) is N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-pyrrolidin-1-ylacetamide.

What is the SMILES notation for N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-pyrrolidin-1-ylacetamide?

The canonical SMILES for N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-pyrrolidin-1-ylacetamide is Cn1nc(NC(=O)CN2CCCC2)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

What is the InChIKey of N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-pyrrolidin-1-ylacetamide?

The InChIKey is TZSGNXSVBVBRQN-LXQNXJGFSA-N. The full InChI is InChI=1S/C42H39ClF6N8O3/c1-41(2,60)11-10-24-6-7-25(26-8-9-29(43)34-37(26)55(3)54-40(34)52-31(58)19-56-12-4-5-13-56)35(50-24)30(16-21-14-22(44)17-23(45)15-21)51-32(59)20-57-38-33(36(53-57)39(46)47)27-18-28(27)42(38,48)49/h6-9,14-15,17,27-28,30,39,60H,4-5,12-13,16,18-20H2,1-3H3,(H,51,59)(H,52,54,58)/t27-,28+,30-/m0/s1.

What are the key properties of N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-pyrrolidin-1-ylacetamide?

N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 853.27 g/mol, XLogP of 7.17, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 78321720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).