5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methylbenzamide

C23H21ClFN5O2 — CID 163265702

IUPAC5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methylbenzamide
SMILESCc1c(F)cc(-c2ccn3nc(N)nc3c2)cc1C(=O)NCC[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClFN5O2/c1-13-18(22(32)27-8-6-20(31)14-2-4-17(24)5-3-14)10-16(11-19(13)25)15-7-9-30-21(12-15)28-23(26)29-30/h2-5,7,9-12,20,31H,6,8H2,1H3,(H2,26,29)(H,27,32)/t20-/m1/s1
InChIKeyJBHRNPLTGWTGHX-HXUWFJFHSA-N
MW453.91 g/mol
LogP3.93
Rot. Bonds6

About 5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methylbenzamide

5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methylbenzamide (PubChem CID 163265702) has the molecular formula C23H21ClFN5O2 and a molecular weight of 453.91 g/mol. Its IUPAC name is 5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methylbenzamide.

Molecular Properties

Compound Name5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methylbenzamide
PubChem CID163265702
Molecular FormulaC23H21ClFN5O2
Molecular Weight453.91 g/mol
Exact Mass453.14
IUPAC Name5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methylbenzamide
SMILESCc1c(F)cc(-c2ccn3nc(N)nc3c2)cc1C(=O)NCC[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClFN5O2/c1-13-18(22(32)27-8-6-20(31)14-2-4-17(24)5-3-14)10-16(11-19(13)25)15-7-9-30-21(12-15)28-23(26)29-30/h2-5,7,9-12,20,31H,6,8H2,1H3,(H2,26,29)(H,27,32)/t20-/m1/s1
InChIKeyJBHRNPLTGWTGHX-HXUWFJFHSA-N
XLogP3.93
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

WO2022086828, Example 2
CID 163265561
WO2022086828, Example 160
CID 163265712
WO2022086828, Example 303
CID 164740546
WO2018148626, Example 146
CID 164740592
WO2022086828, Example 217
CID 164740532
WO2018148626, Example 46
CID 164740584
1-[3-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-2-hydroxymethyl-phenyl]-3-(5-chloro-pyridin-2-ylamino)-1H-pyrazole-4-carboxylic acid amide
CID 71008571
WO2022086828, Example 274
CID 163265520
WO2022086828, Example 228
CID 163265625
WO2022086828, Example 108
CID 163265626
WO2022086828, Example 298
CID 163265631
WO2022086828, Example 212
CID 163265650

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methylbenzamide?
The IUPAC name of 5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methylbenzamide (CID 163265702) is 5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methylbenzamide.
What is the SMILES notation for 5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methylbenzamide?
The canonical SMILES for 5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methylbenzamide is Cc1c(F)cc(-c2ccn3nc(N)nc3c2)cc1C(=O)NCC[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of 5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methylbenzamide?
The InChIKey is JBHRNPLTGWTGHX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21ClFN5O2/c1-13-18(22(32)27-8-6-20(31)14-2-4-17(24)5-3-14)10-16(11-19(13)25)15-7-9-30-21(12-15)28-23(26)29-30/h2-5,7,9-12,20,31H,6,8H2,1H3,(H2,26,29)(H,27,32)/t20-/m1/s1.
What are the key properties of 5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methylbenzamide?
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methylbenzamide has a molecular weight of 453.91 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methylbenzamide is sourced from PubChem (CID 163265702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).