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

C23H21ClFN5O2 — CID 164740498

IUPAC3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
SMILESCc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClFN5O2/c1-13-2-7-17(15-9-11-30-19(12-15)28-23(26)29-30)21(25)20(13)22(32)27-10-8-18(31)14-3-5-16(24)6-4-14/h2-7,9,11-12,18,31H,8,10H2,1H3,(H2,26,29)(H,27,32)/t18-/m0/s1
InChIKeyCNYNPLQCTPSHJT-SFHVURJKSA-N
MW453.91 g/mol
LogP3.93
Rot. Bonds6

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

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide (PubChem CID 164740498) has the molecular formula C23H21ClFN5O2 and a molecular weight of 453.91 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-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)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
PubChem CID164740498
Molecular FormulaC23H21ClFN5O2
Molecular Weight453.91 g/mol
Exact Mass453.14
IUPAC Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
SMILESCc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClFN5O2/c1-13-2-7-17(15-9-11-30-19(12-15)28-23(26)29-30)21(25)20(13)22(32)27-10-8-18(31)14-3-5-16(24)6-4-14/h2-7,9,11-12,18,31H,8,10H2,1H3,(H2,26,29)(H,27,32)/t18-/m0/s1
InChIKeyCNYNPLQCTPSHJT-SFHVURJKSA-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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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)-3-hydroxypropyl]-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)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide (CID 164740498) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-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)-3-hydroxypropyl]-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)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide is Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC[C@H](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)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide?
The InChIKey is CNYNPLQCTPSHJT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21ClFN5O2/c1-13-2-7-17(15-9-11-30-19(12-15)28-23(26)29-30)21(25)20(13)22(32)27-10-8-18(31)14-3-5-16(24)6-4-14/h2-7,9,11-12,18,31H,8,10H2,1H3,(H2,26,29)(H,27,32)/t18-/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)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide?
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-fluoro-6-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 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide is sourced from PubChem (CID 164740498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).