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

C28H33F5N4O — CID 164611761

IUPACN-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESCOCC(F)(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
InChIInChI=1S/C28H33F5N4O/c1-17-10-21-20-6-3-4-7-24(20)35-26(21)27(37(17)15-28(32,33)16-38-2)25-22(30)11-18(12-23(25)31)34-19-13-36(14-19)9-5-8-29/h3-4,6-7,11-12,17,19,27,34-35H,5,8-10,13-16H2,1-2H3/t17-,27-/m1/s1
InChIKeyDNUWTEMWTOXGIK-XGCWNURASA-N
MW536.59 g/mol
LogP5.52
Rot. Bonds10

About N-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-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-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 164611761) has the molecular formula C28H33F5N4O and a molecular weight of 536.59 g/mol. Its IUPAC name is N-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-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-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
PubChem CID164611761
Molecular FormulaC28H33F5N4O
Molecular Weight536.59 g/mol
Exact Mass536.26
IUPAC NameN-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESCOCC(F)(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
InChIInChI=1S/C28H33F5N4O/c1-17-10-21-20-6-3-4-7-24(20)35-26(21)27(37(17)15-28(32,33)16-38-2)25-22(30)11-18(12-23(25)31)34-19-13-36(14-19)9-5-8-29/h3-4,6-7,11-12,17,19,27,34-35H,5,8-10,13-16H2,1-2H3/t17-,27-/m1/s1
InChIKeyDNUWTEMWTOXGIK-XGCWNURASA-N
XLogP5.52
TPSA43.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-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-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 164611761) is N-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-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-(2,2-difluoro-3-methoxypropyl)-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-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine is COCC(F)(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3ccccc3c2C[C@H]1C.
What is the InChIKey of N-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-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 DNUWTEMWTOXGIK-XGCWNURASA-N. The full InChI is InChI=1S/C28H33F5N4O/c1-17-10-21-20-6-3-4-7-24(20)35-26(21)27(37(17)15-28(32,33)16-38-2)25-22(30)11-18(12-23(25)31)34-19-13-36(14-19)9-5-8-29/h3-4,6-7,11-12,17,19,27,34-35H,5,8-10,13-16H2,1-2H3/t17-,27-/m1/s1.
What are the key properties of N-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-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-(2,2-difluoro-3-methoxypropyl)-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 536.59 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-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 164611761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).