(3S,4S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine

C27H29F7N4 — CID 169318006

About (3S,4S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine

(3S,4S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine (PubChem CID 169318006) has the molecular formula C27H29F7N4 and a molecular weight of 542.54 g/mol. Its IUPAC name is (3S,4S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3S,4S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine
• PubChem CID: 169318006
• Molecular Formula: C27H29F7N4
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.23
• IUPAC Name: (3S,4S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N[C@H]3CN(CCCF)C[C@@H]3F)cc2F)N1CC(F)(F)F
• InChI: InChI=1S/C27H29F7N4/c1-15-9-18-17-5-2-3-6-22(17)36-25(18)26(38(15)14-27(32,33)34)24-19(29)10-16(11-20(24)30)35-23-13-37(8-4-7-28)12-21(23)31/h2-3,5-6,10-11,15,21,23,26,35-36H,4,7-9,12-14H2,1H3/t15-,21+,23+,26-/m1/s1
• InChIKey: RPRVNPOEWZIUOY-OQIKBYJPSA-N
• XLogP: 6.14
• TPSA: 34.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine?

The IUPAC name of (3S,4S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine (CID 169318006) is (3S,4S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine.

What is the SMILES notation for (3S,4S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine?

The canonical SMILES for (3S,4S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N[C@H]3CN(CCCF)C[C@@H]3F)cc2F)N1CC(F)(F)F.

What is the InChIKey of (3S,4S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine?

The InChIKey is RPRVNPOEWZIUOY-OQIKBYJPSA-N. The full InChI is InChI=1S/C27H29F7N4/c1-15-9-18-17-5-2-3-6-22(17)36-25(18)26(38(15)14-27(32,33)34)24-19(29)10-16(11-20(24)30)35-23-13-37(8-4-7-28)12-21(23)31/h2-3,5-6,10-11,15,21,23,26,35-36H,4,7-9,12-14H2,1H3/t15-,21+,23+,26-/m1/s1.

What are the key properties of (3S,4S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine?

(3S,4S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine has a molecular weight of 542.54 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine is sourced from PubChem (CID 169318006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).