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

C27H31ClF3N5O — CID 163260599

IUPAC4-amino-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
SMILESCN(C(=O)C1CCC(N)CC1)[C@@H](c1ccc(Nc2cnc3cccnc3c2C2CC2)cc1)C(F)(F)F.Cl
InChIInChI=1S/C27H30F3N5O.ClH/c1-35(26(36)18-6-10-19(31)11-7-18)25(27(28,29)30)17-8-12-20(13-9-17)34-22-15-33-21-3-2-14-32-24(21)23(22)16-4-5-16;/h2-3,8-9,12-16,18-19,25,34H,4-7,10-11,31H2,1H3;1H/t18?,19?,25-;/m0./s1
InChIKeyNVZCVEKNRIZTAY-XRABPYASSA-N
MW534.03 g/mol
LogP6.25
Rot. Bonds6

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

4-amino-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride (PubChem CID 163260599) has the molecular formula C27H31ClF3N5O and a molecular weight of 534.03 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
PubChem CID163260599
Molecular FormulaC27H31ClF3N5O
Molecular Weight534.03 g/mol
Exact Mass533.22
IUPAC Name4-amino-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
SMILESCN(C(=O)C1CCC(N)CC1)[C@@H](c1ccc(Nc2cnc3cccnc3c2C2CC2)cc1)C(F)(F)F.Cl
InChIInChI=1S/C27H30F3N5O.ClH/c1-35(26(36)18-6-10-19(31)11-7-18)25(27(28,29)30)17-8-12-20(13-9-17)34-22-15-33-21-3-2-14-32-24(21)23(22)16-4-5-16;/h2-3,8-9,12-16,18-19,25,34H,4-7,10-11,31H2,1H3;1H/t18?,19?,25-;/m0./s1
InChIKeyNVZCVEKNRIZTAY-XRABPYASSA-N
XLogP6.25
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.03
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
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
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
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
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
1-acetyl-N-[(1S)-1-[4-[[7-[(1R)-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 169218506

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 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) is 4-amino-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 4-amino-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride is CN(C(=O)C1CCC(N)CC1)[C@@H](c1ccc(Nc2cnc3cccnc3c2C2CC2)cc1)C(F)(F)F.Cl.
What is the InChIKey of 4-amino-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride?
The InChIKey is NVZCVEKNRIZTAY-XRABPYASSA-N. The full InChI is InChI=1S/C27H30F3N5O.ClH/c1-35(26(36)18-6-10-19(31)11-7-18)25(27(28,29)30)17-8-12-20(13-9-17)34-22-15-33-21-3-2-14-32-24(21)23(22)16-4-5-16;/h2-3,8-9,12-16,18-19,25,34H,4-7,10-11,31H2,1H3;1H/t18?,19?,25-;/m0./s1.
What are the key properties of 4-amino-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride?
4-amino-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride has a molecular weight of 534.03 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 163260599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).