(3S)-N-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-(difluoromethoxy)phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine

C28H33F5N4O — CID 167203222

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

(3S)-N-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-(difluoromethoxy)phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine (PubChem CID 167203222) has the molecular formula C28H33F5N4O and a molecular weight of 536.59 g/mol. Its IUPAC name is (3S)-N-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-(difluoromethoxy)phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3S)-N-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-(difluoromethoxy)phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
• PubChem CID: 167203222
• Molecular Formula: C28H33F5N4O
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.26
• IUPAC Name: (3S)-N-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-(difluoromethoxy)phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(N[C@H]3CCN(CCCF)C3)cc2OC(F)F)N1CC(F)F
• InChI: InChI=1S/C28H33F5N4O/c1-17-13-22-20-5-2-3-6-23(20)35-26(22)27(37(17)16-25(30)31)21-8-7-18(14-24(21)38-28(32)33)34-19-9-12-36(15-19)11-4-10-29/h2-3,5-8,14,17,19,25,27-28,34-35H,4,9-13,15-16H2,1H3/t17-,19+,27-/m1/s1
• InChIKey: XDQQFWMUSAJULG-QMALHXIISA-N
• XLogP: 6.22
• TPSA: 43.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-(difluoromethoxy)phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine (CID 167203222) is (3S)-N-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-(difluoromethoxy)phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine.

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

The canonical SMILES for (3S)-N-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-(difluoromethoxy)phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(N[C@H]3CCN(CCCF)C3)cc2OC(F)F)N1CC(F)F.

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

The InChIKey is XDQQFWMUSAJULG-QMALHXIISA-N. The full InChI is InChI=1S/C28H33F5N4O/c1-17-13-22-20-5-2-3-6-23(20)35-26(22)27(37(17)16-25(30)31)21-8-7-18(14-24(21)38-28(32)33)34-19-9-12-36(15-19)11-4-10-29/h2-3,5-8,14,17,19,25,27-28,34-35H,4,9-13,15-16H2,1H3/t17-,19+,27-/m1/s1.

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

(3S)-N-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-(difluoromethoxy)phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine has a molecular weight of 536.59 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-(difluoromethoxy)phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine is sourced from PubChem (CID 167203222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).