(3S)-3-[6-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-chloro-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

C39H34ClF7N8O3S2 — CID 140710043

About (3S)-3-[6-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-chloro-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-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-chloro-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 140710043) has the molecular formula C39H34ClF7N8O3S2 and a molecular weight of 895.33 g/mol. Its IUPAC name is (3S)-3-[6-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-chloro-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-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-chloro-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: 140710043
• Molecular Formula: C39H34ClF7N8O3S2
• Molecular Weight: 895.33 g/mol
• Exact Mass: 894.18
• IUPAC Name: (3S)-3-[6-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-chloro-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)c2c(Cl)ccc(-c3ccc(-c4cnc(C(C)(C)C)s4)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/C39H34ClF7N8O3S2/c1-37(2,3)36-49-15-26(59-36)25-9-7-19(20-6-8-24(40)28-30(20)54(4)52-35(28)53-60(5,57)58)29(50-25)22(12-16-10-17(41)13-18(42)11-16)31(34(48)56)55-33-27(32(51-55)39(45,46)47)21-14-23(21)38(33,43)44/h6-11,13,15,21-23,31H,12,14H2,1-5H3,(H2,48,56)(H,52,53)/t21-,22+,23+,31?/m0/s1
• InChIKey: WYZSHDQAADEHML-HISMMQHXSA-N
• XLogP: 8.84
• TPSA: 150.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.33
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-chloro-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-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-chloro-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 140710043) is (3S)-3-[6-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-chloro-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-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-chloro-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-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-chloro-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)c2c(Cl)ccc(-c3ccc(-c4cnc(C(C)(C)C)s4)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-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-chloro-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 WYZSHDQAADEHML-HISMMQHXSA-N. The full InChI is InChI=1S/C39H34ClF7N8O3S2/c1-37(2,3)36-49-15-26(59-36)25-9-7-19(20-6-8-24(40)28-30(20)54(4)52-35(28)53-60(5,57)58)29(50-25)22(12-16-10-17(41)13-18(42)11-16)31(34(48)56)55-33-27(32(51-55)39(45,46)47)21-14-23(21)38(33,43)44/h6-11,13,15,21-23,31H,12,14H2,1-5H3,(H2,48,56)(H,52,53)/t21-,22+,23+,31?/m0/s1.

What are the key properties of (3S)-3-[6-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-chloro-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-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-chloro-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 895.33 g/mol, XLogP of 8.84, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-chloro-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 140710043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).