4-chloro-N-[4-methyl-3-[[1-[6-(pyridin-2-ylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C27H20ClF3N8O — CID 58973134

IUPAC4-chloro-N-[4-methyl-3-[[1-[6-(pyridin-2-ylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(Nc2ccccn2)ncn1
InChIInChI=1S/C27H20ClF3N8O/c1-16-5-7-18(36-25(40)17-6-8-20(28)19(12-17)27(29,30)31)13-21(16)37-26-33-10-11-39(26)24-14-23(34-15-35-24)38-22-4-2-3-9-32-22/h2-15H,1H3,(H,33,37)(H,36,40)(H,32,34,35,38)
InChIKeyPAFUGWLPSIKDNB-UHFFFAOYSA-N
MW564.96 g/mol
LogP6.78
Rot. Bonds7

About 4-chloro-N-[4-methyl-3-[[1-[6-(pyridin-2-ylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

4-chloro-N-[4-methyl-3-[[1-[6-(pyridin-2-ylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58973134) has the molecular formula C27H20ClF3N8O and a molecular weight of 564.96 g/mol. Its IUPAC name is 4-chloro-N-[4-methyl-3-[[1-[6-(pyridin-2-ylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-methyl-3-[[1-[6-(pyridin-2-ylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID58973134
Molecular FormulaC27H20ClF3N8O
Molecular Weight564.96 g/mol
Exact Mass564.14
IUPAC Name4-chloro-N-[4-methyl-3-[[1-[6-(pyridin-2-ylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(Nc2ccccn2)ncn1
InChIInChI=1S/C27H20ClF3N8O/c1-16-5-7-18(36-25(40)17-6-8-20(28)19(12-17)27(29,30)31)13-21(16)37-26-33-10-11-39(26)24-14-23(34-15-35-24)38-22-4-2-3-9-32-22/h2-15H,1H3,(H,33,37)(H,36,40)(H,32,34,35,38)
InChIKeyPAFUGWLPSIKDNB-UHFFFAOYSA-N
XLogP6.78
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.96
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-methyl-3-[[1-[6-(pyridin-2-ylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[4-methyl-3-[[1-[6-(pyridin-2-ylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 58973134) is 4-chloro-N-[4-methyl-3-[[1-[6-(pyridin-2-ylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[4-methyl-3-[[1-[6-(pyridin-2-ylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[4-methyl-3-[[1-[6-(pyridin-2-ylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(Nc2ccccn2)ncn1.
What is the InChIKey of 4-chloro-N-[4-methyl-3-[[1-[6-(pyridin-2-ylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PAFUGWLPSIKDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N8O/c1-16-5-7-18(36-25(40)17-6-8-20(28)19(12-17)27(29,30)31)13-21(16)37-26-33-10-11-39(26)24-14-23(34-15-35-24)38-22-4-2-3-9-32-22/h2-15H,1H3,(H,33,37)(H,36,40)(H,32,34,35,38).
What are the key properties of 4-chloro-N-[4-methyl-3-[[1-[6-(pyridin-2-ylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[4-methyl-3-[[1-[6-(pyridin-2-ylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 564.96 g/mol, XLogP of 6.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-methyl-3-[[1-[6-(pyridin-2-ylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58973134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).