N-[4-chloro-3-[[[2-(pyridin-3-ylamino)pyrimidin-5-yl]amino]methyl]phenyl]-3-(trifluoromethyl)benzamide

C24H18ClF3N6O — CID 24961459

IUPACN-[4-chloro-3-[[[2-(pyridin-3-ylamino)pyrimidin-5-yl]amino]methyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(CNc2cnc(Nc3cccnc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H18ClF3N6O/c25-21-7-6-18(33-22(35)15-3-1-4-17(9-15)24(26,27)28)10-16(21)11-30-20-13-31-23(32-14-20)34-19-5-2-8-29-12-19/h1-10,12-14,30H,11H2,(H,33,35)(H,31,32,34)
InChIKeyYLLSBZIFWWUMIP-UHFFFAOYSA-N
MW498.90 g/mol
LogP6.15
Rot. Bonds7

About N-[4-chloro-3-[[[2-(pyridin-3-ylamino)pyrimidin-5-yl]amino]methyl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-chloro-3-[[[2-(pyridin-3-ylamino)pyrimidin-5-yl]amino]methyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 24961459) has the molecular formula C24H18ClF3N6O and a molecular weight of 498.90 g/mol. Its IUPAC name is N-[4-chloro-3-[[[2-(pyridin-3-ylamino)pyrimidin-5-yl]amino]methyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[[2-(pyridin-3-ylamino)pyrimidin-5-yl]amino]methyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID24961459
Molecular FormulaC24H18ClF3N6O
Molecular Weight498.90 g/mol
Exact Mass498.12
IUPAC NameN-[4-chloro-3-[[[2-(pyridin-3-ylamino)pyrimidin-5-yl]amino]methyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(CNc2cnc(Nc3cccnc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H18ClF3N6O/c25-21-7-6-18(33-22(35)15-3-1-4-17(9-15)24(26,27)28)10-16(21)11-30-20-13-31-23(32-14-20)34-19-5-2-8-29-12-19/h1-10,12-14,30H,11H2,(H,33,35)(H,31,32,34)
InChIKeyYLLSBZIFWWUMIP-UHFFFAOYSA-N
XLogP6.15
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.90
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[[2-(pyridin-3-ylamino)pyrimidin-5-yl]amino]methyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-chloro-3-[[[2-(pyridin-3-ylamino)pyrimidin-5-yl]amino]methyl]phenyl]-3-(trifluoromethyl)benzamide (CID 24961459) is N-[4-chloro-3-[[[2-(pyridin-3-ylamino)pyrimidin-5-yl]amino]methyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-chloro-3-[[[2-(pyridin-3-ylamino)pyrimidin-5-yl]amino]methyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-chloro-3-[[[2-(pyridin-3-ylamino)pyrimidin-5-yl]amino]methyl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(Cl)c(CNc2cnc(Nc3cccnc3)nc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-[[[2-(pyridin-3-ylamino)pyrimidin-5-yl]amino]methyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YLLSBZIFWWUMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N6O/c25-21-7-6-18(33-22(35)15-3-1-4-17(9-15)24(26,27)28)10-16(21)11-30-20-13-31-23(32-14-20)34-19-5-2-8-29-12-19/h1-10,12-14,30H,11H2,(H,33,35)(H,31,32,34).
What are the key properties of N-[4-chloro-3-[[[2-(pyridin-3-ylamino)pyrimidin-5-yl]amino]methyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-chloro-3-[[[2-(pyridin-3-ylamino)pyrimidin-5-yl]amino]methyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 498.90 g/mol, XLogP of 6.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[[2-(pyridin-3-ylamino)pyrimidin-5-yl]amino]methyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24961459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).