(3S)-3-[5-amino-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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

C38H30ClF9N8O4S — CID 140707431

About (3S)-3-[5-amino-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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-[5-amino-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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 140707431) has the molecular formula C38H30ClF9N8O4S and a molecular weight of 901.21 g/mol. Its IUPAC name is (3S)-3-[5-amino-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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-[5-amino-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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: 140707431
• Molecular Formula: C38H30ClF9N8O4S
• Molecular Weight: 901.21 g/mol
• Exact Mass: 900.17
• IUPAC Name: (3S)-3-[5-amino-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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(-c3cc(N)c(C#CC4(O)CC(F)(F)C4)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/C38H30ClF9N8O4S/c1-55-29-18(3-4-23(39)27(29)34(53-55)54-61(2,59)60)19-12-24(49)25(5-6-35(58)13-36(42,43)14-35)51-28(19)21(9-15-7-16(40)10-17(41)8-15)30(33(50)57)56-32-26(31(52-56)38(46,47)48)20-11-22(20)37(32,44)45/h3-4,7-8,10,12,20-22,30,58H,9,11,13-14,49H2,1-2H3,(H2,50,57)(H,53,54)/t20-,21+,22+,30?/m0/s1
• InChIKey: BFWZKYYXQGJTFL-UZUVPVDGSA-N
• XLogP: 6.51
• TPSA: 184.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.21
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-amino-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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-[5-amino-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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 140707431) is (3S)-3-[5-amino-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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-[5-amino-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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-[5-amino-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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(-c3cc(N)c(C#CC4(O)CC(F)(F)C4)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-[5-amino-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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 BFWZKYYXQGJTFL-UZUVPVDGSA-N. The full InChI is InChI=1S/C38H30ClF9N8O4S/c1-55-29-18(3-4-23(39)27(29)34(53-55)54-61(2,59)60)19-12-24(49)25(5-6-35(58)13-36(42,43)14-35)51-28(19)21(9-15-7-16(40)10-17(41)8-15)30(33(50)57)56-32-26(31(52-56)38(46,47)48)20-11-22(20)37(32,44)45/h3-4,7-8,10,12,20-22,30,58H,9,11,13-14,49H2,1-2H3,(H2,50,57)(H,53,54)/t20-,21+,22+,30?/m0/s1.

What are the key properties of (3S)-3-[5-amino-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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-[5-amino-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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 901.21 g/mol, XLogP of 6.51, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-amino-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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 140707431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).