N-[4-[(1R)-2-(2,2-difluoroethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine

C27H31F5N4 — CID 121410581

IUPACN-[4-[(1R)-2-(2,2-difluoroethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESCC1(C)Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)F
InChIInChI=1S/C27H31F5N4/c1-27(2)12-19-18-6-3-4-7-22(18)34-25(19)26(36(27)15-23(31)32)24-20(29)10-16(11-21(24)30)33-17-13-35(14-17)9-5-8-28/h3-4,6-7,10-11,17,23,26,33-34H,5,8-9,12-15H2,1-2H3/t26-/m1/s1
InChIKeyIGKRPAKADHIFRZ-AREMUKBSSA-N
MW506.56 g/mol
LogP5.89
Rot. Bonds8

About N-[4-[(1R)-2-(2,2-difluoroethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine

N-[4-[(1R)-2-(2,2-difluoroethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 121410581) has the molecular formula C27H31F5N4 and a molecular weight of 506.56 g/mol. Its IUPAC name is N-[4-[(1R)-2-(2,2-difluoroethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine.

Molecular Properties

Compound NameN-[4-[(1R)-2-(2,2-difluoroethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
PubChem CID121410581
Molecular FormulaC27H31F5N4
Molecular Weight506.56 g/mol
Exact Mass506.25
IUPAC NameN-[4-[(1R)-2-(2,2-difluoroethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESCC1(C)Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)F
InChIInChI=1S/C27H31F5N4/c1-27(2)12-19-18-6-3-4-7-22(18)34-25(19)26(36(27)15-23(31)32)24-20(29)10-16(11-21(24)30)33-17-13-35(14-17)9-5-8-28/h3-4,6-7,10-11,17,23,26,33-34H,5,8-9,12-15H2,1-2H3/t26-/m1/s1
InChIKeyIGKRPAKADHIFRZ-AREMUKBSSA-N
XLogP5.89
TPSA34.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[(1R)-2-(2,2-difluoroethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R)-2-(2,2-difluoroethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The IUPAC name of N-[4-[(1R)-2-(2,2-difluoroethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 121410581) is N-[4-[(1R)-2-(2,2-difluoroethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine.
What is the SMILES notation for N-[4-[(1R)-2-(2,2-difluoroethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The canonical SMILES for N-[4-[(1R)-2-(2,2-difluoroethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine is CC1(C)Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)F.
What is the InChIKey of N-[4-[(1R)-2-(2,2-difluoroethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The InChIKey is IGKRPAKADHIFRZ-AREMUKBSSA-N. The full InChI is InChI=1S/C27H31F5N4/c1-27(2)12-19-18-6-3-4-7-22(18)34-25(19)26(36(27)15-23(31)32)24-20(29)10-16(11-21(24)30)33-17-13-35(14-17)9-5-8-28/h3-4,6-7,10-11,17,23,26,33-34H,5,8-9,12-15H2,1-2H3/t26-/m1/s1.
What are the key properties of N-[4-[(1R)-2-(2,2-difluoroethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?
N-[4-[(1R)-2-(2,2-difluoroethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine has a molecular weight of 506.56 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R)-2-(2,2-difluoroethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine is sourced from PubChem (CID 121410581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).