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

C21H17Cl2FN6O2 — CID 166596043

IUPAC3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[3-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-2-fluorobenzamide
SMILESNc1nc2cc(-c3ccc(Cl)c(C(=O)NCCC(O)c4ccc(Cl)cn4)c3F)ccn2n1
InChIInChI=1S/C21H17Cl2FN6O2/c22-12-1-4-15(27-10-12)16(31)5-7-26-20(32)18-14(23)3-2-13(19(18)24)11-6-8-30-17(9-11)28-21(25)29-30/h1-4,6,8-10,16,31H,5,7H2,(H2,25,29)(H,26,32)
InChIKeyBSHFVIJHRDSZBW-UHFFFAOYSA-N
MW475.31 g/mol
LogP3.67
Rot. Bonds6

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

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[3-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-2-fluorobenzamide (PubChem CID 166596043) has the molecular formula C21H17Cl2FN6O2 and a molecular weight of 475.31 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[3-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-2-fluorobenzamide.

Molecular Properties

Compound Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[3-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-2-fluorobenzamide
PubChem CID166596043
Molecular FormulaC21H17Cl2FN6O2
Molecular Weight475.31 g/mol
Exact Mass474.08
IUPAC Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[3-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-2-fluorobenzamide
SMILESNc1nc2cc(-c3ccc(Cl)c(C(=O)NCCC(O)c4ccc(Cl)cn4)c3F)ccn2n1
InChIInChI=1S/C21H17Cl2FN6O2/c22-12-1-4-15(27-10-12)16(31)5-7-26-20(32)18-14(23)3-2-13(19(18)24)11-6-8-30-17(9-11)28-21(25)29-30/h1-4,6,8-10,16,31H,5,7H2,(H2,25,29)(H,26,32)
InChIKeyBSHFVIJHRDSZBW-UHFFFAOYSA-N
XLogP3.67
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.31
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[3-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-2-fluorobenzamide?
The IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[3-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-2-fluorobenzamide (CID 166596043) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[3-(5-chloro-2-pyridinyl)-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-[3-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-2-fluorobenzamide?
The canonical SMILES for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[3-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-2-fluorobenzamide is Nc1nc2cc(-c3ccc(Cl)c(C(=O)NCCC(O)c4ccc(Cl)cn4)c3F)ccn2n1.
What is the InChIKey of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[3-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-2-fluorobenzamide?
The InChIKey is BSHFVIJHRDSZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN6O2/c22-12-1-4-15(27-10-12)16(31)5-7-26-20(32)18-14(23)3-2-13(19(18)24)11-6-8-30-17(9-11)28-21(25)29-30/h1-4,6,8-10,16,31H,5,7H2,(H2,25,29)(H,26,32).
What are the key properties of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[3-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-2-fluorobenzamide?
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[3-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-2-fluorobenzamide has a molecular weight of 475.31 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-[3-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-2-fluorobenzamide is sourced from PubChem (CID 166596043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).