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

C24H16ClF3N6O2 — CID 24961098

IUPAC2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3cccnc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16ClF3N6O2/c25-20-7-6-16(32-21(35)14-3-1-4-15(9-14)24(26,27)28)10-19(20)22(36)33-18-12-30-23(31-13-18)34-17-5-2-8-29-11-17/h1-13H,(H,32,35)(H,33,36)(H,30,31,34)
InChIKeyDFILDJONVZJUCP-UHFFFAOYSA-N
MW512.88 g/mol
LogP5.79
Rot. Bonds6

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

2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 24961098) has the molecular formula C24H16ClF3N6O2 and a molecular weight of 512.88 g/mol. Its IUPAC name is 2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID24961098
Molecular FormulaC24H16ClF3N6O2
Molecular Weight512.88 g/mol
Exact Mass512.10
IUPAC Name2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3cccnc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16ClF3N6O2/c25-20-7-6-16(32-21(35)14-3-1-4-15(9-14)24(26,27)28)10-19(20)22(36)33-18-12-30-23(31-13-18)34-17-5-2-8-29-11-17/h1-13H,(H,32,35)(H,33,36)(H,30,31,34)
InChIKeyDFILDJONVZJUCP-UHFFFAOYSA-N
XLogP5.79
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.88
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 59652745
2-chloro-N-(4-methyl-3-pyridinyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68846956
2-chloro-N-(5-pyrrol-1-yl-3-pyridinyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68845248
N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide
CID 123289085
2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109268891
N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 90644807
2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 71556703
N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[(3-methylbenzoyl)amino]benzamide
CID 131990534
2-chloro-5-[[3-(dimethylamino)benzoyl]amino]-N-pyridin-3-ylbenzamide
CID 44561878
2-chloro-N-(2-cyclopropyl-1,3-thiazol-5-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 44562061
2-chloro-5-[(3,5-dichlorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 44561918
N-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109268482

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 24961098) is 2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3cccnc3)nc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is DFILDJONVZJUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N6O2/c25-20-7-6-16(32-21(35)14-3-1-4-15(9-14)24(26,27)28)10-19(20)22(36)33-18-12-30-23(31-13-18)34-17-5-2-8-29-11-17/h1-13H,(H,32,35)(H,33,36)(H,30,31,34).
What are the key properties of 2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 512.88 g/mol, XLogP of 5.79, 6 rotatable bonds, 3 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)benzoyl]amino]benzamide is sourced from PubChem (CID 24961098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).