N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide

C27H27F5N4O — CID 163260654

IUPACN-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
SMILESCN(C(=O)C1CCC(F)(F)CC1)[C@@H](c1ccc(Nc2cnc3cccnc3c2C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C27H27F5N4O/c1-36(25(37)18-10-12-26(28,29)13-11-18)24(27(30,31)32)17-6-8-19(9-7-17)35-21-15-34-20-3-2-14-33-23(20)22(21)16-4-5-16/h2-3,6-9,14-16,18,24,35H,4-5,10-13H2,1H3/t24-/m0/s1
InChIKeyQFCSJHSHLMKEEH-DEOSSOPVSA-N
MW518.53 g/mol
LogP7.14
Rot. Bonds6

About N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide

N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide (PubChem CID 163260654) has the molecular formula C27H27F5N4O and a molecular weight of 518.53 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
PubChem CID163260654
Molecular FormulaC27H27F5N4O
Molecular Weight518.53 g/mol
Exact Mass518.21
IUPAC NameN-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
SMILESCN(C(=O)C1CCC(F)(F)CC1)[C@@H](c1ccc(Nc2cnc3cccnc3c2C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C27H27F5N4O/c1-36(25(37)18-10-12-26(28,29)13-11-18)24(27(30,31)32)17-6-8-19(9-7-17)35-21-15-34-20-3-2-14-33-23(20)22(21)16-4-5-16/h2-3,6-9,14-16,18,24,35H,4-5,10-13H2,1H3/t24-/m0/s1
InChIKeyQFCSJHSHLMKEEH-DEOSSOPVSA-N
XLogP7.14
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide with MolForge

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Related Compounds

4-N-[(1R)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 175717348
4-amino-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 163260599
N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide;hydrochloride
CID 163260627
N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(2H-tetrazol-5-yl)cyclohexane-1-carboxamide
CID 170168498
N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxamide
CID 163260692
1-acetyl-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide
CID 163260586
N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyloxane-2-carboxamide
CID 163260737
N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)azetidine-3-carboxamide
CID 163260598
N-[(1S)-1-[4-[(7-cyclopropylthieno[3,2-b]pyridin-6-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 177252576
N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(2R)-oxolan-2-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]thiane-4-carboxamide
CID 175681805
N-[(1S)-1-[4-[[7-(cyclohexen-1-yl)thieno[3,2-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 177252608
N-[1-[4-[[7-(2,2-difluoro-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
CID 170164333

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide (CID 163260654) is N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide is CN(C(=O)C1CCC(F)(F)CC1)[C@@H](c1ccc(Nc2cnc3cccnc3c2C2CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide?
The InChIKey is QFCSJHSHLMKEEH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27F5N4O/c1-36(25(37)18-10-12-26(28,29)13-11-18)24(27(30,31)32)17-6-8-19(9-7-17)35-21-15-34-20-3-2-14-33-23(20)22(21)16-4-5-16/h2-3,6-9,14-16,18,24,35H,4-5,10-13H2,1H3/t24-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide?
N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide has a molecular weight of 518.53 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 163260654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).