N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxy-3-(1-methylimidazol-4-yl)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide

C40H29ClF7N9O4S — CID 145080665

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxy-3-(1-methylimidazol-4-yl)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxy-3-(1-methylimidazol-4-yl)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide (PubChem CID 145080665) has the molecular formula C40H29ClF7N9O4S and a molecular weight of 900.24 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxy-3-(1-methylimidazol-4-yl)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxy-3-(1-methylimidazol-4-yl)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide
• PubChem CID: 145080665
• Molecular Formula: C40H29ClF7N9O4S
• Molecular Weight: 900.24 g/mol
• Exact Mass: 899.16
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxy-3-(1-methylimidazol-4-yl)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide
• SMILES: Cn1cnc([C@@H](O)C#Cc2ccc(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C#C[C@H]43)n2)c1
• InChI: InChI=1S/C40H29ClF7N9O4S/c1-55-16-29(49-18-55)30(58)11-5-22-4-6-23(24-8-10-27(41)33-35(24)56(2)53-38(33)54-62(3,60)61)34(50-22)28(14-19-12-20(42)15-21(43)13-19)51-31(59)17-57-37-32(36(52-57)40(46,47)48)25-7-9-26(25)39(37,44)45/h4,6,8,10,12-13,15-16,18,25-26,28,30,58H,14,17H2,1-3H3,(H,51,59)(H,53,54)/t25-,26+,28-,30-/m0/s1
• InChIKey: DLNKZDSULSDEDM-SMVOXYHRSA-N
• XLogP: 5.89
• TPSA: 161.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.24
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxy-3-(1-methylimidazol-4-yl)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxy-3-(1-methylimidazol-4-yl)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide (CID 145080665) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxy-3-(1-methylimidazol-4-yl)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxy-3-(1-methylimidazol-4-yl)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxy-3-(1-methylimidazol-4-yl)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide is Cn1cnc([C@@H](O)C#Cc2ccc(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C#C[C@H]43)n2)c1.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxy-3-(1-methylimidazol-4-yl)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

The InChIKey is DLNKZDSULSDEDM-SMVOXYHRSA-N. The full InChI is InChI=1S/C40H29ClF7N9O4S/c1-55-16-29(49-18-55)30(58)11-5-22-4-6-23(24-8-10-27(41)33-35(24)56(2)53-38(33)54-62(3,60)61)34(50-22)28(14-19-12-20(42)15-21(43)13-19)51-31(59)17-57-37-32(36(52-57)40(46,47)48)25-7-9-26(25)39(37,44)45/h4,6,8,10,12-13,15-16,18,25-26,28,30,58H,14,17H2,1-3H3,(H,51,59)(H,53,54)/t25-,26+,28-,30-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxy-3-(1-methylimidazol-4-yl)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxy-3-(1-methylimidazol-4-yl)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide has a molecular weight of 900.24 g/mol, XLogP of 5.89, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxy-3-(1-methylimidazol-4-yl)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide is sourced from PubChem (CID 145080665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).