N-[4-[(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine

C30H35F3N4 — CID 167141782

About N-[4-[(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine

N-[4-[(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 167141782) has the molecular formula C30H35F3N4 and a molecular weight of 508.63 g/mol. Its IUPAC name is N-[4-[(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine.

Molecular Properties

• Compound Name: N-[4-[(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
• PubChem CID: 167141782
• Molecular Formula: C30H35F3N4
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.28
• IUPAC Name: N-[4-[(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1[C@@H]1CC2CC1C2
• InChI: InChI=1S/C30H35F3N4/c1-17-9-23-22-5-2-3-6-26(22)35-29(23)30(37(17)27-12-18-10-19(27)11-18)28-24(32)13-20(14-25(28)33)34-21-15-36(16-21)8-4-7-31/h2-3,5-6,13-14,17-19,21,27,30,34-35H,4,7-12,15-16H2,1H3/t17-,18?,19?,27-,30-/m1/s1
• InChIKey: CMRHXWNGTZLVNV-BMEMXDEESA-N
• XLogP: 6.04
• TPSA: 34.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	6.04
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 N-[4-[(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The IUPAC name of N-[4-[(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 167141782) is N-[4-[(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine.

What is the SMILES notation for N-[4-[(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The canonical SMILES for N-[4-[(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1[C@@H]1CC2CC1C2.

What is the InChIKey of N-[4-[(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The InChIKey is CMRHXWNGTZLVNV-BMEMXDEESA-N. The full InChI is InChI=1S/C30H35F3N4/c1-17-9-23-22-5-2-3-6-26(22)35-29(23)30(37(17)27-12-18-10-19(27)11-18)28-24(32)13-20(14-25(28)33)34-21-15-36(16-21)8-4-7-31/h2-3,5-6,13-14,17-19,21,27,30,34-35H,4,7-12,15-16H2,1H3/t17-,18?,19?,27-,30-/m1/s1.

What are the key properties of N-[4-[(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?

N-[4-[(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine has a molecular weight of 508.63 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine is sourced from PubChem (CID 167141782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).