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

C22H16ClF4N5O2 — CID 163265626

IUPAC3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide
SMILESNc1nc2cc(-c3ccc(Cl)c(C(=O)NCC(F)(F)[C@@H](O)c4ccc(F)cc4)c3F)ccn2n1
InChIInChI=1S/C22H16ClF4N5O2/c23-15-6-5-14(12-7-8-32-16(9-12)30-21(28)31-32)18(25)17(15)20(34)29-10-22(26,27)19(33)11-1-3-13(24)4-2-11/h1-9,19,33H,10H2,(H2,28,31)(H,29,34)/t19-/m0/s1
InChIKeyFNRCSGQLGPGABP-IBGZPJMESA-N
MW493.85 g/mol
LogP4.01
Rot. Bonds6

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

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide (PubChem CID 163265626) has the molecular formula C22H16ClF4N5O2 and a molecular weight of 493.85 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide.

Molecular Properties

Compound Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide
PubChem CID163265626
Molecular FormulaC22H16ClF4N5O2
Molecular Weight493.85 g/mol
Exact Mass493.09
IUPAC Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide
SMILESNc1nc2cc(-c3ccc(Cl)c(C(=O)NCC(F)(F)[C@@H](O)c4ccc(F)cc4)c3F)ccn2n1
InChIInChI=1S/C22H16ClF4N5O2/c23-15-6-5-14(12-7-8-32-16(9-12)30-21(28)31-32)18(25)17(15)20(34)29-10-22(26,27)19(33)11-1-3-13(24)4-2-11/h1-9,19,33H,10H2,(H2,28,31)(H,29,34)/t19-/m0/s1
InChIKeyFNRCSGQLGPGABP-IBGZPJMESA-N
XLogP4.01
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.85
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide with MolForge

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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)-6-chloro-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide?
The IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide (CID 163265626) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide.
What is the SMILES notation for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide?
The canonical SMILES for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide is Nc1nc2cc(-c3ccc(Cl)c(C(=O)NCC(F)(F)[C@@H](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-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide?
The InChIKey is FNRCSGQLGPGABP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H16ClF4N5O2/c23-15-6-5-14(12-7-8-32-16(9-12)30-21(28)31-32)18(25)17(15)20(34)29-10-22(26,27)19(33)11-1-3-13(24)4-2-11/h1-9,19,33H,10H2,(H2,28,31)(H,29,34)/t19-/m0/s1.
What are the key properties of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide?
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide has a molecular weight of 493.85 g/mol, XLogP of 4.01, 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-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide is sourced from PubChem (CID 163265626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).