2,2,2-trifluoro-1-[4-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

C23H26F3N7O3 — CID 142748456

IUPAC2,2,2-trifluoro-1-[4-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCOc1ccc(Nc2ncc(-c3cnn(CCO)c3)c(NC3CCN(C(=O)C(F)(F)F)CC3)n2)cc1
InChIInChI=1S/C23H26F3N7O3/c1-36-18-4-2-16(3-5-18)30-22-27-13-19(15-12-28-33(14-15)10-11-34)20(31-22)29-17-6-8-32(9-7-17)21(35)23(24,25)26/h2-5,12-14,17,34H,6-11H2,1H3,(H2,27,29,30,31)
InChIKeyBWAHHDMQZILXQX-UHFFFAOYSA-N
MW505.50 g/mol
LogP3.05
Rot. Bonds8

About 2,2,2-trifluoro-1-[4-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 142748456) has the molecular formula C23H26F3N7O3 and a molecular weight of 505.50 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID142748456
Molecular FormulaC23H26F3N7O3
Molecular Weight505.50 g/mol
Exact Mass505.20
IUPAC Name2,2,2-trifluoro-1-[4-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCOc1ccc(Nc2ncc(-c3cnn(CCO)c3)c(NC3CCN(C(=O)C(F)(F)F)CC3)n2)cc1
InChIInChI=1S/C23H26F3N7O3/c1-36-18-4-2-16(3-5-18)30-22-27-13-19(15-12-28-33(14-15)10-11-34)20(31-22)29-17-6-8-32(9-7-17)21(35)23(24,25)26/h2-5,12-14,17,34H,6-11H2,1H3,(H2,27,29,30,31)
InChIKeyBWAHHDMQZILXQX-UHFFFAOYSA-N
XLogP3.05
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2,2,2-trifluoro-1-[4-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone with MolForge

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Related Compounds

N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide
CID 142748532
N-[(1R,4R)-4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cycloheptyl]-2,2,2-trifluoroacetamide
CID 162615055
ethyl 5-[4-[(1-acetylpiperidin-4-yl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354143
ethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260353
N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 142748470
tert-butyl 4-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 134512059
1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]ethanone
CID 123184963
[4-[[7-[1-(2-hydroxyethyl)pyrazol-4-yl]quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 67102286
2-[4-[3-(azetidine-3-carboximidoyl)-2-[4-(1,1-difluoroethoxy)anilino]-4-pyridinyl]pyrazol-1-yl]ethanol
CID 168905713
[2-(4-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 109250762
2-[4-(4-methoxy-2-methylphenyl)pyrazol-1-yl]ethanol
CID 56716387
methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
CID 154940247

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 142748456) is 2,2,2-trifluoro-1-[4-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is COc1ccc(Nc2ncc(-c3cnn(CCO)c3)c(NC3CCN(C(=O)C(F)(F)F)CC3)n2)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is BWAHHDMQZILXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O3/c1-36-18-4-2-16(3-5-18)30-22-27-13-19(15-12-28-33(14-15)10-11-34)20(31-22)29-17-6-8-32(9-7-17)21(35)23(24,25)26/h2-5,12-14,17,34H,6-11H2,1H3,(H2,27,29,30,31).
What are the key properties of 2,2,2-trifluoro-1-[4-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 505.50 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 142748456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).