N-[3,5-difluoro-4-[(1S,3S)-8-fluoro-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

C26H27F7N4 — CID 121410516

IUPACN-[3,5-difluoro-4-[(1S,3S)-8-fluoro-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]c3c(F)cccc23)[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C26H27F7N4/c1-14-8-18-17-4-2-5-19(28)23(17)35-24(18)25(37(14)13-26(31,32)33)22-20(29)9-15(10-21(22)30)34-16-11-36(12-16)7-3-6-27/h2,4-5,9-10,14,16,25,34-35H,3,6-8,11-13H2,1H3/t14-,25-/m0/s1
InChIKeyYKIQKXYDDXCUPR-SXBQZSJRSA-N
MW528.52 g/mol
LogP5.94
Rot. Bonds7

About N-[3,5-difluoro-4-[(1S,3S)-8-fluoro-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-[3,5-difluoro-4-[(1S,3S)-8-fluoro-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 121410516) has the molecular formula C26H27F7N4 and a molecular weight of 528.52 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[(1S,3S)-8-fluoro-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-[3,5-difluoro-4-[(1S,3S)-8-fluoro-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 CID121410516
Molecular FormulaC26H27F7N4
Molecular Weight528.52 g/mol
Exact Mass528.21
IUPAC NameN-[3,5-difluoro-4-[(1S,3S)-8-fluoro-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]c3c(F)cccc23)[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C26H27F7N4/c1-14-8-18-17-4-2-5-19(28)23(17)35-24(18)25(37(14)13-26(31,32)33)22-20(29)9-15(10-21(22)30)34-16-11-36(12-16)7-3-6-27/h2,4-5,9-10,14,16,25,34-35H,3,6-8,11-13H2,1H3/t14-,25-/m0/s1
InChIKeyYKIQKXYDDXCUPR-SXBQZSJRSA-N
XLogP5.94
TPSA34.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 55.94
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-[3,5-difluoro-4-[(1S,3S)-8-fluoro-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-[3,5-difluoro-4-[(1S,3S)-8-fluoro-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 121410516) is N-[3,5-difluoro-4-[(1S,3S)-8-fluoro-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-[3,5-difluoro-4-[(1S,3S)-8-fluoro-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-[3,5-difluoro-4-[(1S,3S)-8-fluoro-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]c3c(F)cccc23)[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)F.
What is the InChIKey of N-[3,5-difluoro-4-[(1S,3S)-8-fluoro-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 YKIQKXYDDXCUPR-SXBQZSJRSA-N. The full InChI is InChI=1S/C26H27F7N4/c1-14-8-18-17-4-2-5-19(28)23(17)35-24(18)25(37(14)13-26(31,32)33)22-20(29)9-15(10-21(22)30)34-16-11-36(12-16)7-3-6-27/h2,4-5,9-10,14,16,25,34-35H,3,6-8,11-13H2,1H3/t14-,25-/m0/s1.
What are the key properties of N-[3,5-difluoro-4-[(1S,3S)-8-fluoro-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-[3,5-difluoro-4-[(1S,3S)-8-fluoro-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 528.52 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-difluoro-4-[(1S,3S)-8-fluoro-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 121410516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).