3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide

C22H18ClF2N5O2 — CID 164740525

IUPAC3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide
SMILESNc1nc2cc(-c3ccc(Cl)c(C(=O)NCCC(O)c4ccc(F)cc4)c3F)ccn2n1
InChIInChI=1S/C22H18ClF2N5O2/c23-16-6-5-15(13-8-10-30-18(11-13)28-22(26)29-30)20(25)19(16)21(32)27-9-7-17(31)12-1-3-14(24)4-2-12/h1-6,8,10-11,17,31H,7,9H2,(H2,26,29)(H,27,32)
InChIKeyHKDBKENBVSIISE-UHFFFAOYSA-N
MW457.87 g/mol
LogP3.76
Rot. Bonds6

About 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide (PubChem CID 164740525) has the molecular formula C22H18ClF2N5O2 and a molecular weight of 457.87 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide.

Molecular Properties

Compound Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide
PubChem CID164740525
Molecular FormulaC22H18ClF2N5O2
Molecular Weight457.87 g/mol
Exact Mass457.11
IUPAC Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide
SMILESNc1nc2cc(-c3ccc(Cl)c(C(=O)NCCC(O)c4ccc(F)cc4)c3F)ccn2n1
InChIInChI=1S/C22H18ClF2N5O2/c23-16-6-5-15(13-8-10-30-18(11-13)28-22(26)29-30)20(25)19(16)21(32)27-9-7-17(31)12-1-3-14(24)4-2-12/h1-6,8,10-11,17,31H,7,9H2,(H2,26,29)(H,27,32)
InChIKeyHKDBKENBVSIISE-UHFFFAOYSA-N
XLogP3.76
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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)-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-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
CID 166595695
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2S,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxypropyl]benzamide;sulfane
CID 164998508
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)butyl]benzamide
CID 167001640
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)-6-chloro-N-[(3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxypropyl]-2-fluorobenzamide
CID 166595915
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)-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-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)-6-chloro-2-fluorobenzoic acid
CID 169003972

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide?
The IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide (CID 164740525) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide.
What is the SMILES notation for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide?
The canonical SMILES for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide is Nc1nc2cc(-c3ccc(Cl)c(C(=O)NCCC(O)c4ccc(F)cc4)c3F)ccn2n1.
What is the InChIKey of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide?
The InChIKey is HKDBKENBVSIISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O2/c23-16-6-5-15(13-8-10-30-18(11-13)28-22(26)29-30)20(25)19(16)21(32)27-9-7-17(31)12-1-3-14(24)4-2-12/h1-6,8,10-11,17,31H,7,9H2,(H2,26,29)(H,27,32).
What are the key properties of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide?
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide has a molecular weight of 457.87 g/mol, XLogP of 3.76, 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)-6-chloro-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide is sourced from PubChem (CID 164740525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).