2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide

C24H17ClF3N7O2 — CID 24961099

IUPAC2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3cccnc3)nc2)c1
InChIInChI=1S/C24H17ClF3N7O2/c25-20-7-6-16(35-23(37)34-15-4-1-3-14(9-15)24(26,27)28)10-19(20)21(36)32-18-12-30-22(31-13-18)33-17-5-2-8-29-11-17/h1-13H,(H,32,36)(H,30,31,33)(H2,34,35,37)
InChIKeyQNPHWDFGWIVIMG-UHFFFAOYSA-N
MW527.89 g/mol
LogP6.18
Rot. Bonds6

About 2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide

2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (PubChem CID 24961099) has the molecular formula C24H17ClF3N7O2 and a molecular weight of 527.89 g/mol. Its IUPAC name is 2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
PubChem CID24961099
Molecular FormulaC24H17ClF3N7O2
Molecular Weight527.89 g/mol
Exact Mass527.11
IUPAC Name2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3cccnc3)nc2)c1
InChIInChI=1S/C24H17ClF3N7O2/c25-20-7-6-16(35-23(37)34-15-4-1-3-14(9-15)24(26,27)28)10-19(20)21(36)32-18-12-30-22(31-13-18)33-17-5-2-8-29-11-17/h1-13H,(H,32,36)(H,30,31,33)(H2,34,35,37)
InChIKeyQNPHWDFGWIVIMG-UHFFFAOYSA-N
XLogP6.18
TPSA120.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.89
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The IUPAC name of 2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (CID 24961099) is 2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for 2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3cccnc3)nc2)c1.
What is the InChIKey of 2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The InChIKey is QNPHWDFGWIVIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N7O2/c25-20-7-6-16(35-23(37)34-15-4-1-3-14(9-15)24(26,27)28)10-19(20)21(36)32-18-12-30-22(31-13-18)33-17-5-2-8-29-11-17/h1-13H,(H,32,36)(H,30,31,33)(H2,34,35,37).
What are the key properties of 2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide has a molecular weight of 527.89 g/mol, XLogP of 6.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 24961099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).