(3S)-3-[3-bromo-6-[2-(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

C29H22BrF7N4O2 — CID 140707398

About (3S)-3-[3-bromo-6-[2-(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-[3-bromo-6-[2-(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 140707398) has the molecular formula C29H22BrF7N4O2 and a molecular weight of 671.41 g/mol. Its IUPAC name is (3S)-3-[3-bromo-6-[2-(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-[3-bromo-6-[2-(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: 140707398
• Molecular Formula: C29H22BrF7N4O2
• Molecular Weight: 671.41 g/mol
• Exact Mass: 670.08
• IUPAC Name: (3S)-3-[3-bromo-6-[2-(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: NC(=O)C([C@H](Cc1cc(F)cc(F)c1)c1nc(C#CC2(O)CCC2)ccc1Br)n1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
• InChI: InChI=1S/C29H22BrF7N4O2/c30-20-3-2-16(4-7-27(43)5-1-6-27)39-22(20)18(10-13-8-14(31)11-15(32)9-13)23(26(38)42)41-25-21(24(40-41)29(35,36)37)17-12-19(17)28(25,33)34/h2-3,8-9,11,17-19,23,43H,1,5-6,10,12H2,(H2,38,42)/t17-,18+,19+,23?/m0/s1
• InChIKey: ZCDDHDJDAWBMBO-UISAXVCISA-N
• XLogP: 5.87
• TPSA: 94.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.41
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-bromo-6-[2-(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-[3-bromo-6-[2-(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 140707398) is (3S)-3-[3-bromo-6-[2-(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-[3-bromo-6-[2-(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-[3-bromo-6-[2-(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 NC(=O)C([C@H](Cc1cc(F)cc(F)c1)c1nc(C#CC2(O)CCC2)ccc1Br)n1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.

What is the InChIKey of (3S)-3-[3-bromo-6-[2-(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 ZCDDHDJDAWBMBO-UISAXVCISA-N. The full InChI is InChI=1S/C29H22BrF7N4O2/c30-20-3-2-16(4-7-27(43)5-1-6-27)39-22(20)18(10-13-8-14(31)11-15(32)9-13)23(26(38)42)41-25-21(24(40-41)29(35,36)37)17-12-19(17)28(25,33)34/h2-3,8-9,11,17-19,23,43H,1,5-6,10,12H2,(H2,38,42)/t17-,18+,19+,23?/m0/s1.

What are the key properties of (3S)-3-[3-bromo-6-[2-(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-[3-bromo-6-[2-(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 671.41 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-bromo-6-[2-(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 140707398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).