N-[(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C33H23ClF6N6O — CID 162623155

About N-[(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 162623155) has the molecular formula C33H23ClF6N6O and a molecular weight of 669.03 g/mol. Its IUPAC name is N-[(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 162623155
• Molecular Formula: C33H23ClF6N6O
• Molecular Weight: 669.03 g/mol
• Exact Mass: 668.15
• IUPAC Name: N-[(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: C#Cc1ccc(-c2ccc(Cl)c3cnn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2CC32)n1
• InChI: InChI=1S/C33H23ClF6N6O/c1-3-18-4-5-19(20-6-7-24(34)22-13-41-45(2)30(20)22)28(42-18)25(10-15-8-16(35)11-17(36)9-15)43-26(47)14-46-31-27(29(44-46)32(37)38)21-12-23(21)33(31,39)40/h1,4-9,11,13,21,23,25,32H,10,12,14H2,2H3,(H,43,47)/t21?,23-,25+/m1/s1
• InChIKey: CWWHISWGMSFPPP-UXUFEPEVSA-N
• XLogP: 6.99
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.03
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 162623155) is N-[(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

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

The canonical SMILES for N-[(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is C#Cc1ccc(-c2ccc(Cl)c3cnn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2CC32)n1.

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

The InChIKey is CWWHISWGMSFPPP-UXUFEPEVSA-N. The full InChI is InChI=1S/C33H23ClF6N6O/c1-3-18-4-5-19(20-6-7-24(34)22-13-41-45(2)30(20)22)28(42-18)25(10-15-8-16(35)11-17(36)9-15)43-26(47)14-46-31-27(29(44-46)32(37)38)21-12-23(21)33(31,39)40/h1,4-9,11,13,21,23,25,32H,10,12,14H2,2H3,(H,43,47)/t21?,23-,25+/m1/s1.

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

N-[(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 669.03 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 162623155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).