N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide

C22H22Cl2F3N7O — CID 142748532

IUPACN-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide
SMILESCn1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(NC(=O)C(F)(F)F)CC2)cn1
InChIInChI=1S/C22H22Cl2F3N7O/c1-34-11-12(9-29-34)18-10-28-21(32-17-7-13(23)6-14(24)8-17)33-19(18)30-15-2-4-16(5-3-15)31-20(35)22(25,26)27/h6-11,15-16H,2-5H2,1H3,(H,31,35)(H2,28,30,32,33)
InChIKeyNKPNFVIFDOVPKY-UHFFFAOYSA-N
MW528.37 g/mol
LogP5.33
Rot. Bonds6

About N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide

N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide (PubChem CID 142748532) has the molecular formula C22H22Cl2F3N7O and a molecular weight of 528.37 g/mol. Its IUPAC name is N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide
PubChem CID142748532
Molecular FormulaC22H22Cl2F3N7O
Molecular Weight528.37 g/mol
Exact Mass527.12
IUPAC NameN-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide
SMILESCn1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(NC(=O)C(F)(F)F)CC2)cn1
InChIInChI=1S/C22H22Cl2F3N7O/c1-34-11-12(9-29-34)18-10-28-21(32-17-7-13(23)6-14(24)8-17)33-19(18)30-15-2-4-16(5-3-15)31-20(35)22(25,26)27/h6-11,15-16H,2-5H2,1H3,(H,31,35)(H2,28,30,32,33)
InChIKeyNKPNFVIFDOVPKY-UHFFFAOYSA-N
XLogP5.33
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.37
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R,4R)-4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cycloheptyl]-2,2,2-trifluoroacetamide
CID 162615055
N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 142748470
4-N-(4-aminocyclohexyl)-2-N-(3,5-dichlorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 142467077
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
tert-butyl 4-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 134512059
4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 121357847
tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate
CID 118390043
2-(3,5-dichloroanilino)-N-(1-methylpiperidin-4-yl)-4-[[(3S)-2-oxoazepan-3-yl]amino]pyrimidine-5-carboxamide
CID 71553087
4-[[6-(cyclohexylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]benzamide
CID 50917079
ethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate
CID 71553238
ethyl 5-[4-[(1-acetylpiperidin-4-yl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354143
tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 177052188

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide (CID 142748532) is N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide is Cn1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(NC(=O)C(F)(F)F)CC2)cn1.
What is the InChIKey of N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide?
The InChIKey is NKPNFVIFDOVPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F3N7O/c1-34-11-12(9-29-34)18-10-28-21(32-17-7-13(23)6-14(24)8-17)33-19(18)30-15-2-4-16(5-3-15)31-20(35)22(25,26)27/h6-11,15-16H,2-5H2,1H3,(H,31,35)(H2,28,30,32,33).
What are the key properties of N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide?
N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 528.37 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 142748532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).