N-[5-(difluoromethoxy)-2-fluoro-4-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine

C27H29F7N4O — CID 171059591

IUPACN-[5-(difluoromethoxy)-2-fluoro-4-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)C(c2cc(F)c(NC3CN(CCCF)C3)cc2OC(F)F)N1CC(F)(F)F
InChIInChI=1S/C27H29F7N4O/c1-15-9-18-17-5-2-3-6-21(17)36-24(18)25(38(15)14-27(32,33)34)19-10-20(29)22(11-23(19)39-26(30)31)35-16-12-37(13-16)8-4-7-28/h2-3,5-6,10-11,15-16,25-26,35-36H,4,7-9,12-14H2,1H3/t15-,25?/m1/s1
InChIKeyJPRRNRSYANCBPC-FXBVVIMESA-N
MW558.54 g/mol
LogP6.26
Rot. Bonds9

About N-[5-(difluoromethoxy)-2-fluoro-4-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine

N-[5-(difluoromethoxy)-2-fluoro-4-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 171059591) has the molecular formula C27H29F7N4O and a molecular weight of 558.54 g/mol. Its IUPAC name is N-[5-(difluoromethoxy)-2-fluoro-4-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine.

Molecular Properties

Compound NameN-[5-(difluoromethoxy)-2-fluoro-4-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
PubChem CID171059591
Molecular FormulaC27H29F7N4O
Molecular Weight558.54 g/mol
Exact Mass558.22
IUPAC NameN-[5-(difluoromethoxy)-2-fluoro-4-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)C(c2cc(F)c(NC3CN(CCCF)C3)cc2OC(F)F)N1CC(F)(F)F
InChIInChI=1S/C27H29F7N4O/c1-15-9-18-17-5-2-3-6-21(17)36-24(18)25(38(15)14-27(32,33)34)19-10-20(29)22(11-23(19)39-26(30)31)35-16-12-37(13-16)8-4-7-28/h2-3,5-6,10-11,15-16,25-26,35-36H,4,7-9,12-14H2,1H3/t15-,25?/m1/s1
InChIKeyJPRRNRSYANCBPC-FXBVVIMESA-N
XLogP6.26
TPSA43.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 56.26
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-[5-(difluoromethoxy)-2-fluoro-4-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The IUPAC name of N-[5-(difluoromethoxy)-2-fluoro-4-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 171059591) is N-[5-(difluoromethoxy)-2-fluoro-4-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine.
What is the SMILES notation for N-[5-(difluoromethoxy)-2-fluoro-4-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The canonical SMILES for N-[5-(difluoromethoxy)-2-fluoro-4-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine is C[C@@H]1Cc2c([nH]c3ccccc23)C(c2cc(F)c(NC3CN(CCCF)C3)cc2OC(F)F)N1CC(F)(F)F.
What is the InChIKey of N-[5-(difluoromethoxy)-2-fluoro-4-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The InChIKey is JPRRNRSYANCBPC-FXBVVIMESA-N. The full InChI is InChI=1S/C27H29F7N4O/c1-15-9-18-17-5-2-3-6-21(17)36-24(18)25(38(15)14-27(32,33)34)19-10-20(29)22(11-23(19)39-26(30)31)35-16-12-37(13-16)8-4-7-28/h2-3,5-6,10-11,15-16,25-26,35-36H,4,7-9,12-14H2,1H3/t15-,25?/m1/s1.
What are the key properties of N-[5-(difluoromethoxy)-2-fluoro-4-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?
N-[5-(difluoromethoxy)-2-fluoro-4-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine has a molecular weight of 558.54 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(difluoromethoxy)-2-fluoro-4-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine is sourced from PubChem (CID 171059591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).