4-chloro-N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C25H21ClF3N7O — CID 58973120

IUPAC4-chloro-N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NC2CC2)ncn1
InChIInChI=1S/C25H21ClF3N7O/c1-14-2-4-17(34-23(37)15-3-7-19(26)18(10-15)25(27,28)29)11-20(14)35-24-30-8-9-36(24)22-12-21(31-13-32-22)33-16-5-6-16/h2-4,7-13,16H,5-6H2,1H3,(H,30,35)(H,34,37)(H,31,32,33)
InChIKeyOVOLWQDCXZKDNT-UHFFFAOYSA-N
MW527.94 g/mol
LogP6.21
Rot. Bonds7

About 4-chloro-N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

4-chloro-N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58973120) has the molecular formula C25H21ClF3N7O and a molecular weight of 527.94 g/mol. Its IUPAC name is 4-chloro-N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID58973120
Molecular FormulaC25H21ClF3N7O
Molecular Weight527.94 g/mol
Exact Mass527.14
IUPAC Name4-chloro-N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NC2CC2)ncn1
InChIInChI=1S/C25H21ClF3N7O/c1-14-2-4-17(34-23(37)15-3-7-19(26)18(10-15)25(27,28)29)11-20(14)35-24-30-8-9-36(24)22-12-21(31-13-32-22)33-16-5-6-16/h2-4,7-13,16H,5-6H2,1H3,(H,30,35)(H,34,37)(H,31,32,33)
InChIKeyOVOLWQDCXZKDNT-UHFFFAOYSA-N
XLogP6.21
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.94
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 58973120) is 4-chloro-N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NC2CC2)ncn1.
What is the InChIKey of 4-chloro-N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OVOLWQDCXZKDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N7O/c1-14-2-4-17(34-23(37)15-3-7-19(26)18(10-15)25(27,28)29)11-20(14)35-24-30-8-9-36(24)22-12-21(31-13-32-22)33-16-5-6-16/h2-4,7-13,16H,5-6H2,1H3,(H,30,35)(H,34,37)(H,31,32,33).
What are the key properties of 4-chloro-N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 527.94 g/mol, XLogP of 6.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58973120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).