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

C35H27ClF7N9O — CID 166972176

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

N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 166972176) has the molecular formula C35H27ClF7N9O and a molecular weight of 758.10 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 166972176
• Molecular Formula: C35H27ClF7N9O
• Molecular Weight: 758.10 g/mol
• Exact Mass: 757.19
• IUPAC Name: N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: Cn1cc(-c2ccc(-c3ccc(Cl)c4c(N)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@H]43)n2)cn1
• InChI: InChI=1S/C35H27ClF7N9O/c1-50-13-16(12-45-50)24-6-4-19(20-3-5-23(36)28-30(20)51(2)49-33(28)44)29(47-24)25(9-15-7-17(37)10-18(38)8-15)46-26(53)14-52-32-27(31(48-52)35(41,42)43)21-11-22(21)34(32,39)40/h3-8,10,12-13,21-22,25H,9,11,14H2,1-2H3,(H2,44,49)(H,46,53)/t21-,22+,25-/m0/s1
• InChIKey: RTUBHFFXXDPFRE-FBLLAGFSSA-N
• XLogP: 7.07
• TPSA: 121.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.10
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 166972176) is N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-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-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cn1cc(-c2ccc(-c3ccc(Cl)c4c(N)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@H]43)n2)cn1.

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

The InChIKey is RTUBHFFXXDPFRE-FBLLAGFSSA-N. The full InChI is InChI=1S/C35H27ClF7N9O/c1-50-13-16(12-45-50)24-6-4-19(20-3-5-23(36)28-30(20)51(2)49-33(28)44)29(47-24)25(9-15-7-17(37)10-18(38)8-15)46-26(53)14-52-32-27(31(48-52)35(41,42)43)21-11-22(21)34(32,39)40/h3-8,10,12-13,21-22,25H,9,11,14H2,1-2H3,(H2,44,49)(H,46,53)/t21-,22+,25-/m0/s1.

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

N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 758.10 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 166972176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).