N-cyclopropyl-4-[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C28H28F2N6O — CID 44625410

IUPACN-cyclopropyl-4-[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESO=C(NC1CC1)c1ccc(Nc2nc3cccc(-c4ccc(CN5CCC(F)(F)CC5)cc4)n3n2)cc1
InChIInChI=1S/C28H28F2N6O/c29-28(30)14-16-35(17-15-28)18-19-4-6-20(7-5-19)24-2-1-3-25-33-27(34-36(24)25)32-23-10-8-21(9-11-23)26(37)31-22-12-13-22/h1-11,22H,12-18H2,(H,31,37)(H,32,34)
InChIKeyVSMFZHFMBSCZIZ-UHFFFAOYSA-N
MW502.57 g/mol
LogP5.26
Rot. Bonds7

About N-cyclopropyl-4-[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

N-cyclopropyl-4-[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 44625410) has the molecular formula C28H28F2N6O and a molecular weight of 502.57 g/mol. Its IUPAC name is N-cyclopropyl-4-[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID44625410
Molecular FormulaC28H28F2N6O
Molecular Weight502.57 g/mol
Exact Mass502.23
IUPAC NameN-cyclopropyl-4-[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESO=C(NC1CC1)c1ccc(Nc2nc3cccc(-c4ccc(CN5CCC(F)(F)CC5)cc4)n3n2)cc1
InChIInChI=1S/C28H28F2N6O/c29-28(30)14-16-35(17-15-28)18-19-4-6-20(7-5-19)24-2-1-3-25-33-27(34-36(24)25)32-23-10-8-21(9-11-23)26(37)31-22-12-13-22/h1-11,22H,12-18H2,(H,31,37)(H,32,34)
InChIKeyVSMFZHFMBSCZIZ-UHFFFAOYSA-N
XLogP5.26
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The IUPAC name of N-cyclopropyl-4-[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 44625410) is N-cyclopropyl-4-[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The canonical SMILES for N-cyclopropyl-4-[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is O=C(NC1CC1)c1ccc(Nc2nc3cccc(-c4ccc(CN5CCC(F)(F)CC5)cc4)n3n2)cc1.
What is the InChIKey of N-cyclopropyl-4-[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is VSMFZHFMBSCZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O/c29-28(30)14-16-35(17-15-28)18-19-4-6-20(7-5-19)24-2-1-3-25-33-27(34-36(24)25)32-23-10-8-21(9-11-23)26(37)31-22-12-13-22/h1-11,22H,12-18H2,(H,31,37)(H,32,34).
What are the key properties of N-cyclopropyl-4-[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
N-cyclopropyl-4-[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 502.57 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 44625410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).