[(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methylcyclopropyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C30H32ClF5N6O — CID 171814936

About [(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methylcyclopropyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methylcyclopropyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 171814936) has the molecular formula C30H32ClF5N6O and a molecular weight of 623.07 g/mol. Its IUPAC name is [(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methylcyclopropyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methylcyclopropyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 171814936
• Molecular Formula: C30H32ClF5N6O
• Molecular Weight: 623.07 g/mol
• Exact Mass: 622.22
• IUPAC Name: [(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methylcyclopropyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• SMILES: C[C@@]1(C(F)(F)F)CN(c2ccc([C@H]3C(F)(F)[C@]3(C)C(=O)N3CCC(N4CCCC4)CC3)cc2)c2cnc3cc(Cl)nn3c21
• InChI: InChI=1S/C30H32ClF5N6O/c1-27(30(34,35)36)17-41(21-16-37-23-15-22(31)38-42(23)25(21)27)20-7-5-18(6-8-20)24-28(2,29(24,32)33)26(43)40-13-9-19(10-14-40)39-11-3-4-12-39/h5-8,15-16,19,24H,3-4,9-14,17H2,1-2H3/t24-,27-,28+/m1/s1
• InChIKey: ADXLSWGDHFRZKM-RTVRTQBESA-N
• XLogP: 6.18
• TPSA: 56.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.07
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methylcyclopropyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The IUPAC name of [(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methylcyclopropyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 171814936) is [(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methylcyclopropyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methylcyclopropyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The canonical SMILES for [(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methylcyclopropyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is C[C@@]1(C(F)(F)F)CN(c2ccc([C@H]3C(F)(F)[C@]3(C)C(=O)N3CCC(N4CCCC4)CC3)cc2)c2cnc3cc(Cl)nn3c21.

What is the InChIKey of [(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methylcyclopropyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The InChIKey is ADXLSWGDHFRZKM-RTVRTQBESA-N. The full InChI is InChI=1S/C30H32ClF5N6O/c1-27(30(34,35)36)17-41(21-16-37-23-15-22(31)38-42(23)25(21)27)20-7-5-18(6-8-20)24-28(2,29(24,32)33)26(43)40-13-9-19(10-14-40)39-11-3-4-12-39/h5-8,15-16,19,24H,3-4,9-14,17H2,1-2H3/t24-,27-,28+/m1/s1.

What are the key properties of [(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methylcyclopropyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

[(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methylcyclopropyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 623.07 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methylcyclopropyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 171814936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).