(3S)-3-[6-chloro-3-[3-(methanesulfonamido)-1-methylindazol-7-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

C32H25ClF7N7O3S — CID 140649195

About (3S)-3-[6-chloro-3-[3-(methanesulfonamido)-1-methylindazol-7-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-[6-chloro-3-[3-(methanesulfonamido)-1-methylindazol-7-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 140649195) has the molecular formula C32H25ClF7N7O3S and a molecular weight of 756.10 g/mol. Its IUPAC name is (3S)-3-[6-chloro-3-[3-(methanesulfonamido)-1-methylindazol-7-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-[6-chloro-3-[3-(methanesulfonamido)-1-methylindazol-7-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: 140649195
• Molecular Formula: C32H25ClF7N7O3S
• Molecular Weight: 756.10 g/mol
• Exact Mass: 755.13
• IUPAC Name: (3S)-3-[6-chloro-3-[3-(methanesulfonamido)-1-methylindazol-7-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: Cn1nc(NS(C)(=O)=O)c2cccc(-c3ccc(Cl)nc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C32H25ClF7N7O3S/c1-46-25-17(4-3-5-18(25)30(44-46)45-51(2,49)50)16-6-7-22(33)42-24(16)20(10-13-8-14(34)11-15(35)9-13)26(29(41)48)47-28-23(27(43-47)32(38,39)40)19-12-21(19)31(28,36)37/h3-9,11,19-21,26H,10,12H2,1-2H3,(H2,41,48)(H,44,45)/t19-,20+,21+,26?/m0/s1
• InChIKey: HKTJPBSMHDSOSO-HQYMJLGKSA-N
• XLogP: 6.42
• TPSA: 137.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.10
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-chloro-3-[3-(methanesulfonamido)-1-methylindazol-7-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-[6-chloro-3-[3-(methanesulfonamido)-1-methylindazol-7-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 140649195) is (3S)-3-[6-chloro-3-[3-(methanesulfonamido)-1-methylindazol-7-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-[6-chloro-3-[3-(methanesulfonamido)-1-methylindazol-7-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-[6-chloro-3-[3-(methanesulfonamido)-1-methylindazol-7-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 Cn1nc(NS(C)(=O)=O)c2cccc(-c3ccc(Cl)nc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

What is the InChIKey of (3S)-3-[6-chloro-3-[3-(methanesulfonamido)-1-methylindazol-7-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 HKTJPBSMHDSOSO-HQYMJLGKSA-N. The full InChI is InChI=1S/C32H25ClF7N7O3S/c1-46-25-17(4-3-5-18(25)30(44-46)45-51(2,49)50)16-6-7-22(33)42-24(16)20(10-13-8-14(34)11-15(35)9-13)26(29(41)48)47-28-23(27(43-47)32(38,39)40)19-12-21(19)31(28,36)37/h3-9,11,19-21,26H,10,12H2,1-2H3,(H2,41,48)(H,44,45)/t19-,20+,21+,26?/m0/s1.

What are the key properties of (3S)-3-[6-chloro-3-[3-(methanesulfonamido)-1-methylindazol-7-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-[6-chloro-3-[3-(methanesulfonamido)-1-methylindazol-7-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 756.10 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-chloro-3-[3-(methanesulfonamido)-1-methylindazol-7-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 140649195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).