N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide

C24H16ClF3N6O2 — CID 24962907

IUPACN-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(NC(=O)c2cnc(Nc3cccnc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16ClF3N6O2/c25-19-7-6-17(32-21(35)14-3-1-4-16(9-14)24(26,27)28)10-20(19)34-22(36)15-11-30-23(31-12-15)33-18-5-2-8-29-13-18/h1-13H,(H,32,35)(H,34,36)(H,30,31,33)
InChIKeyMTYHDMGDPPEMHF-UHFFFAOYSA-N
MW512.88 g/mol
LogP5.79
Rot. Bonds6

About N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide

N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide (PubChem CID 24962907) has the molecular formula C24H16ClF3N6O2 and a molecular weight of 512.88 g/mol. Its IUPAC name is N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide
PubChem CID24962907
Molecular FormulaC24H16ClF3N6O2
Molecular Weight512.88 g/mol
Exact Mass512.10
IUPAC NameN-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(NC(=O)c2cnc(Nc3cccnc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16ClF3N6O2/c25-19-7-6-17(32-21(35)14-3-1-4-16(9-14)24(26,27)28)10-20(19)34-22(36)15-11-30-23(31-12-15)33-18-5-2-8-29-13-18/h1-13H,(H,32,35)(H,34,36)(H,30,31,33)
InChIKeyMTYHDMGDPPEMHF-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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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide (CID 24962907) is N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide is O=C(Nc1ccc(Cl)c(NC(=O)c2cnc(Nc3cccnc3)nc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide?
The InChIKey is MTYHDMGDPPEMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N6O2/c25-19-7-6-17(32-21(35)14-3-1-4-16(9-14)24(26,27)28)10-20(19)34-22(36)15-11-30-23(31-12-15)33-18-5-2-8-29-13-18/h1-13H,(H,32,35)(H,34,36)(H,30,31,33).
What are the key properties of N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide?
N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide 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 N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 24962907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).