(3S)-3-[6-(3-amino-1-methylindazol-7-yl)-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-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

C36H32F7N9O2S — CID 167342814

About (3S)-3-[6-(3-amino-1-methylindazol-7-yl)-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-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-(3-amino-1-methylindazol-7-yl)-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-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 167342814) has the molecular formula C36H32F7N9O2S and a molecular weight of 787.77 g/mol. Its IUPAC name is (3S)-3-[6-(3-amino-1-methylindazol-7-yl)-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-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-(3-amino-1-methylindazol-7-yl)-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-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: 167342814
• Molecular Formula: C36H32F7N9O2S
• Molecular Weight: 787.77 g/mol
• Exact Mass: 787.23
• IUPAC Name: (3S)-3-[6-(3-amino-1-methylindazol-7-yl)-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-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(N)c2cccc(-c3cc4sc(NCC(C)(C)O)nc4nc3[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/C36H32F7N9O2S/c1-34(2,54)13-46-33-48-32-23(55-33)12-19(17-5-4-6-18-26(17)51(3)50-30(18)44)25(47-32)21(9-14-7-15(37)10-16(38)8-14)27(31(45)53)52-29-24(28(49-52)36(41,42)43)20-11-22(20)35(29,39)40/h4-8,10,12,20-22,27,54H,9,11,13H2,1-3H3,(H2,44,50)(H2,45,53)(H,46,47,48)/t20-,21+,22+,27?/m0/s1
• InChIKey: UYXYJMJRWOIFTO-SYESTCKBSA-N
• XLogP: 6.77
• TPSA: 162.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.77
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-(3-amino-1-methylindazol-7-yl)-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-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-(3-amino-1-methylindazol-7-yl)-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-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 167342814) is (3S)-3-[6-(3-amino-1-methylindazol-7-yl)-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-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-(3-amino-1-methylindazol-7-yl)-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-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-(3-amino-1-methylindazol-7-yl)-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-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(N)c2cccc(-c3cc4sc(NCC(C)(C)O)nc4nc3[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-(3-amino-1-methylindazol-7-yl)-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-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 UYXYJMJRWOIFTO-SYESTCKBSA-N. The full InChI is InChI=1S/C36H32F7N9O2S/c1-34(2,54)13-46-33-48-32-23(55-33)12-19(17-5-4-6-18-26(17)51(3)50-30(18)44)25(47-32)21(9-14-7-15(37)10-16(38)8-14)27(31(45)53)52-29-24(28(49-52)36(41,42)43)20-11-22(20)35(29,39)40/h4-8,10,12,20-22,27,54H,9,11,13H2,1-3H3,(H2,44,50)(H2,45,53)(H,46,47,48)/t20-,21+,22+,27?/m0/s1.

What are the key properties of (3S)-3-[6-(3-amino-1-methylindazol-7-yl)-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-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-(3-amino-1-methylindazol-7-yl)-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-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 787.77 g/mol, XLogP of 6.77, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-(3-amino-1-methylindazol-7-yl)-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-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 167342814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).