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

C36H29ClF7N9O3S — CID 140710056

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

(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-methylpyrazol-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide (PubChem CID 140710056) has the molecular formula C36H29ClF7N9O3S and a molecular weight of 836.19 g/mol. Its IUPAC name is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-methylpyrazol-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide.

Molecular Properties

• Compound Name: (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-methylpyrazol-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide
• PubChem CID: 140710056
• Molecular Formula: C36H29ClF7N9O3S
• Molecular Weight: 836.19 g/mol
• Exact Mass: 835.17
• IUPAC Name: (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-methylpyrazol-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide
• SMILES: Cn1nccc1-c1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c([C@@H](Cc2cc(F)cc(F)c2)C(C(N)=O)n2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1
• InChI: InChI=1S/C36H29ClF7N9O3S/c1-51-25(8-9-46-51)24-7-5-18(19-4-6-23(37)27-29(19)52(2)49-34(27)50-57(3,55)56)28(47-24)21(12-15-10-16(38)13-17(39)11-15)30(33(45)54)53-32-26(31(48-53)36(42,43)44)20-14-22(20)35(32,40)41/h4-11,13,20-22,30H,12,14H2,1-3H3,(H2,45,54)(H,49,50)/t20-,21+,22+,30?/m0/s1
• InChIKey: KZDROABJKKZUGO-UZUVPVDGSA-N
• XLogP: 6.82
• TPSA: 155.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.19
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-methylpyrazol-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide (CID 140710056) is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-methylpyrazol-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide.

What is the SMILES notation for (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-methylpyrazol-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?

The canonical SMILES for (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-methylpyrazol-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide is Cn1nccc1-c1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c([C@@H](Cc2cc(F)cc(F)c2)C(C(N)=O)n2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1.

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

The InChIKey is KZDROABJKKZUGO-UZUVPVDGSA-N. The full InChI is InChI=1S/C36H29ClF7N9O3S/c1-51-25(8-9-46-51)24-7-5-18(19-4-6-23(37)27-29(19)52(2)49-34(27)50-57(3,55)56)28(47-24)21(12-15-10-16(38)13-17(39)11-15)30(33(45)54)53-32-26(31(48-53)36(42,43)44)20-14-22(20)35(32,40)41/h4-11,13,20-22,30H,12,14H2,1-3H3,(H2,45,54)(H,49,50)/t20-,21+,22+,30?/m0/s1.

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

(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-methylpyrazol-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide has a molecular weight of 836.19 g/mol, XLogP of 6.82, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-methylpyrazol-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide is sourced from PubChem (CID 140710056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).