3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-2,2-difluoro-3-hydroxybutyl]-2-fluoro-6-methylbenzamide

C24H21ClF3N5O2 — CID 166595547

IUPAC3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-2,2-difluoro-3-hydroxybutyl]-2-fluoro-6-methylbenzamide
SMILESCc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC(F)(F)[C@@](C)(O)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClF3N5O2/c1-13-3-8-17(14-9-10-33-18(11-14)31-22(29)32-33)20(26)19(13)21(34)30-12-24(27,28)23(2,35)15-4-6-16(25)7-5-15/h3-11,35H,12H2,1-2H3,(H2,29,32)(H,30,34)/t23-/m0/s1
InChIKeyRVGCSKSAZFLLMP-QHCPKHFHSA-N
MW503.91 g/mol
LogP4.35
Rot. Bonds6

About 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-2,2-difluoro-3-hydroxybutyl]-2-fluoro-6-methylbenzamide

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-2,2-difluoro-3-hydroxybutyl]-2-fluoro-6-methylbenzamide (PubChem CID 166595547) has the molecular formula C24H21ClF3N5O2 and a molecular weight of 503.91 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-2,2-difluoro-3-hydroxybutyl]-2-fluoro-6-methylbenzamide.

Molecular Properties

Compound Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-2,2-difluoro-3-hydroxybutyl]-2-fluoro-6-methylbenzamide
PubChem CID166595547
Molecular FormulaC24H21ClF3N5O2
Molecular Weight503.91 g/mol
Exact Mass503.13
IUPAC Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-2,2-difluoro-3-hydroxybutyl]-2-fluoro-6-methylbenzamide
SMILESCc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC(F)(F)[C@@](C)(O)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClF3N5O2/c1-13-3-8-17(14-9-10-33-18(11-14)31-22(29)32-33)20(26)19(13)21(34)30-12-24(27,28)23(2,35)15-4-6-16(25)7-5-15/h3-11,35H,12H2,1-2H3,(H2,29,32)(H,30,34)/t23-/m0/s1
InChIKeyRVGCSKSAZFLLMP-QHCPKHFHSA-N
XLogP4.35
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.91
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-2,2-difluoro-3-hydroxybutyl]-2-fluoro-6-methylbenzamide with MolForge

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Related Compounds

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(4-chlorophenyl)-2-fluoropropyl]-2-fluoro-6-methylbenzamide
CID 163265642
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(3,4-dichlorophenyl)-2,2-difluoro-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
CID 170548804
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
CID 164740500
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(3,4-difluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
CID 164740522
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
CID 166595657
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
CID 166595740
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
CID 166595716
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[3-(2-fluorophenyl)-3-hydroxypropyl]-6-methylbenzamide
CID 164740556
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-hydroxypropyl]-2-fluorobenzamide
CID 166596366
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2,6-difluoro-N-[(3S)-2,2,3-trifluoro-3-(4-fluorophenyl)propyl]benzamide
CID 163265598
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]benzamide
CID 166596348
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[2-[(S)-(4-fluorophenyl)-hydroxymethyl]-2-prop-1-en-2-ylpentyl]-6-methylbenzamide
CID 176959799

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-2,2-difluoro-3-hydroxybutyl]-2-fluoro-6-methylbenzamide?
The IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-2,2-difluoro-3-hydroxybutyl]-2-fluoro-6-methylbenzamide (CID 166595547) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-2,2-difluoro-3-hydroxybutyl]-2-fluoro-6-methylbenzamide.
What is the SMILES notation for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-2,2-difluoro-3-hydroxybutyl]-2-fluoro-6-methylbenzamide?
The canonical SMILES for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-2,2-difluoro-3-hydroxybutyl]-2-fluoro-6-methylbenzamide is Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC(F)(F)[C@@](C)(O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-2,2-difluoro-3-hydroxybutyl]-2-fluoro-6-methylbenzamide?
The InChIKey is RVGCSKSAZFLLMP-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21ClF3N5O2/c1-13-3-8-17(14-9-10-33-18(11-14)31-22(29)32-33)20(26)19(13)21(34)30-12-24(27,28)23(2,35)15-4-6-16(25)7-5-15/h3-11,35H,12H2,1-2H3,(H2,29,32)(H,30,34)/t23-/m0/s1.
What are the key properties of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-2,2-difluoro-3-hydroxybutyl]-2-fluoro-6-methylbenzamide?
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-2,2-difluoro-3-hydroxybutyl]-2-fluoro-6-methylbenzamide has a molecular weight of 503.91 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-2,2-difluoro-3-hydroxybutyl]-2-fluoro-6-methylbenzamide is sourced from PubChem (CID 166595547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).