N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-3-methoxypropanamide

C41H38ClF6N7O4 — CID 134443732

About N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-3-methoxypropanamide

N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-3-methoxypropanamide (PubChem CID 134443732) has the molecular formula C41H38ClF6N7O4 and a molecular weight of 842.24 g/mol. Its IUPAC name is N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-3-methoxypropanamide.

Molecular Properties

• Compound Name: N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-3-methoxypropanamide
• PubChem CID: 134443732
• Molecular Formula: C41H38ClF6N7O4
• Molecular Weight: 842.24 g/mol
• Exact Mass: 841.26
• IUPAC Name: N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-3-methoxypropanamide
• SMILES: COCCC(=O)Nc1nn(C)c2c(-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]3CC[C@H]43)ccc(Cl)c12
• InChI: InChI=1S/C41H38ClF6N7O4/c1-40(2,58)13-11-23-5-6-24(25-8-10-28(42)33-36(25)54(3)53-39(33)51-30(56)12-14-59-4)34(49-23)29(17-20-15-21(43)18-22(44)16-20)50-31(57)19-55-37-32(35(52-55)38(45)46)26-7-9-27(26)41(37,47)48/h5-6,8,10,15-16,18,26-27,29,38,58H,7,9,12,14,17,19H2,1-4H3,(H,50,57)(H,51,53,56)/t26-,27+,29-/m0/s1
• InChIKey: FETNVDDPHGVCJQ-GKRYNVPLSA-N
• XLogP: 7.50
• TPSA: 136.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.24
LogP ≤ 5	7.50
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,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-3-methoxypropanamide?

The IUPAC name of N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-3-methoxypropanamide (CID 134443732) is N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-3-methoxypropanamide.

What is the SMILES notation for N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-3-methoxypropanamide?

The canonical SMILES for N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-3-methoxypropanamide is COCCC(=O)Nc1nn(C)c2c(-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]3CC[C@H]43)ccc(Cl)c12.

What is the InChIKey of N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-3-methoxypropanamide?

The InChIKey is FETNVDDPHGVCJQ-GKRYNVPLSA-N. The full InChI is InChI=1S/C41H38ClF6N7O4/c1-40(2,58)13-11-23-5-6-24(25-8-10-28(42)33-36(25)54(3)53-39(33)51-30(56)12-14-59-4)34(49-23)29(17-20-15-21(43)18-22(44)16-20)50-31(57)19-55-37-32(35(52-55)38(45)46)26-7-9-27(26)41(37,47)48/h5-6,8,10,15-16,18,26-27,29,38,58H,7,9,12,14,17,19H2,1-4H3,(H,50,57)(H,51,53,56)/t26-,27+,29-/m0/s1.

What are the key properties of N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-3-methoxypropanamide?

N-[4-chloro-7-[2-[(1S)-1-[[2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-3-methoxypropanamide has a molecular weight of 842.24 g/mol, XLogP of 7.50, 12 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,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-3-methoxypropanamide is sourced from PubChem (CID 134443732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).