N-[4-[(1S,3S)-2-(2,2-difluoroethyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine

C26H28F6N4 — CID 121410526

IUPACN-[4-[(1S,3S)-2-(2,2-difluoroethyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESC[C@H]1Cc2c([nH]c3ccc(F)cc23)[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)F
InChIInChI=1S/C26H28F6N4/c1-14-7-19-18-8-15(28)3-4-22(18)34-25(19)26(36(14)13-23(31)32)24-20(29)9-16(10-21(24)30)33-17-11-35(12-17)6-2-5-27/h3-4,8-10,14,17,23,26,33-34H,2,5-7,11-13H2,1H3/t14-,26-/m0/s1
InChIKeyHUOAOMHWMJLCSA-RXBISOJRSA-N
MW510.53 g/mol
LogP5.64
Rot. Bonds8

About N-[4-[(1S,3S)-2-(2,2-difluoroethyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine

N-[4-[(1S,3S)-2-(2,2-difluoroethyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 121410526) has the molecular formula C26H28F6N4 and a molecular weight of 510.53 g/mol. Its IUPAC name is N-[4-[(1S,3S)-2-(2,2-difluoroethyl)-6-fluoro-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 NameN-[4-[(1S,3S)-2-(2,2-difluoroethyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
PubChem CID121410526
Molecular FormulaC26H28F6N4
Molecular Weight510.53 g/mol
Exact Mass510.22
IUPAC NameN-[4-[(1S,3S)-2-(2,2-difluoroethyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESC[C@H]1Cc2c([nH]c3ccc(F)cc23)[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)F
InChIInChI=1S/C26H28F6N4/c1-14-7-19-18-8-15(28)3-4-22(18)34-25(19)26(36(14)13-23(31)32)24-20(29)9-16(10-21(24)30)33-17-11-35(12-17)6-2-5-27/h3-4,8-10,14,17,23,26,33-34H,2,5-7,11-13H2,1H3/t14-,26-/m0/s1
InChIKeyHUOAOMHWMJLCSA-RXBISOJRSA-N
XLogP5.64
TPSA34.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.53
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,3S)-2-(2,2-difluoroethyl)-6-fluoro-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-[(1S,3S)-2-(2,2-difluoroethyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 121410526) is N-[4-[(1S,3S)-2-(2,2-difluoroethyl)-6-fluoro-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-[(1S,3S)-2-(2,2-difluoroethyl)-6-fluoro-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-[(1S,3S)-2-(2,2-difluoroethyl)-6-fluoro-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]c3ccc(F)cc23)[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)F.
What is the InChIKey of N-[4-[(1S,3S)-2-(2,2-difluoroethyl)-6-fluoro-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 HUOAOMHWMJLCSA-RXBISOJRSA-N. The full InChI is InChI=1S/C26H28F6N4/c1-14-7-19-18-8-15(28)3-4-22(18)34-25(19)26(36(14)13-23(31)32)24-20(29)9-16(10-21(24)30)33-17-11-35(12-17)6-2-5-27/h3-4,8-10,14,17,23,26,33-34H,2,5-7,11-13H2,1H3/t14-,26-/m0/s1.
What are the key properties of N-[4-[(1S,3S)-2-(2,2-difluoroethyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?
N-[4-[(1S,3S)-2-(2,2-difluoroethyl)-6-fluoro-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 510.53 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,3S)-2-(2,2-difluoroethyl)-6-fluoro-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 121410526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).