1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide

C25H29ClF3N7O3 — CID 163259824

IUPAC1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
SMILESCO[C@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCN(C(C)=O)CC3)C(F)(F)F)cc2)cnc2nc(Cl)nn12
InChIInChI=1S/C25H29ClF3N7O3/c1-14(39-4)20-19(13-30-24-32-23(26)33-36(20)24)31-18-7-5-16(6-8-18)21(25(27,28)29)34(3)22(38)17-9-11-35(12-10-17)15(2)37/h5-8,13-14,17,21,31H,9-12H2,1-4H3/t14-,21+/m1/s1
InChIKeyGPQXEMNVOSNXKA-SZNDQCEHSA-N
MW568.00 g/mol
LogP4.55
Rot. Bonds7

About 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide

1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide (PubChem CID 163259824) has the molecular formula C25H29ClF3N7O3 and a molecular weight of 568.00 g/mol. Its IUPAC name is 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
PubChem CID163259824
Molecular FormulaC25H29ClF3N7O3
Molecular Weight568.00 g/mol
Exact Mass567.20
IUPAC Name1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
SMILESCO[C@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCN(C(C)=O)CC3)C(F)(F)F)cc2)cnc2nc(Cl)nn12
InChIInChI=1S/C25H29ClF3N7O3/c1-14(39-4)20-19(13-30-24-32-23(26)33-36(20)24)31-18-7-5-16(6-8-18)21(25(27,28)29)34(3)22(38)17-9-11-35(12-10-17)15(2)37/h5-8,13-14,17,21,31H,9-12H2,1-4H3/t14-,21+/m1/s1
InChIKeyGPQXEMNVOSNXKA-SZNDQCEHSA-N
XLogP4.55
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.00
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide with MolForge

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Related Compounds

1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide
CID 163259893
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
methyl 4-[[(2S)-2-[4-[(2-chloro-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)amino]phenyl]-3,3,3-trifluoropropyl]carbamoyl]cyclohexane-1-carboxylate
CID 170551183
(3R)-N-[(1S)-1-[4-[[2-chloro-8-[(1S)-1-methoxyethyl]imidazo[1,2-b]pyridazin-7-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 175681783
N-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide
CID 169218544
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-[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
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]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
CID 163260654
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-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide
CID 175681821
(3S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-methoxyacetyl)-N-methylpyrrolidine-3-carboxamide
CID 175681809

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide (CID 163259824) is 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide is CO[C@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCN(C(C)=O)CC3)C(F)(F)F)cc2)cnc2nc(Cl)nn12.
What is the InChIKey of 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is GPQXEMNVOSNXKA-SZNDQCEHSA-N. The full InChI is InChI=1S/C25H29ClF3N7O3/c1-14(39-4)20-19(13-30-24-32-23(26)33-36(20)24)31-18-7-5-16(6-8-18)21(25(27,28)29)34(3)22(38)17-9-11-35(12-10-17)15(2)37/h5-8,13-14,17,21,31H,9-12H2,1-4H3/t14-,21+/m1/s1.
What are the key properties of 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide?
1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 568.00 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 163259824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).