3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[2-[(S)-(4-fluorophenyl)-hydroxymethyl]-2-prop-1-en-2-ylpentyl]-6-methylbenzamide

C29H31F2N5O2 — CID 176959799

IUPAC3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[2-[(S)-(4-fluorophenyl)-hydroxymethyl]-2-prop-1-en-2-ylpentyl]-6-methylbenzamide
SMILESC=C(C)C(CCC)(CNC(=O)c1c(C)ccc(-c2ccn3nc(N)nc3c2)c1F)[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C29H31F2N5O2/c1-5-13-29(17(2)3,26(37)19-7-9-21(30)10-8-19)16-33-27(38)24-18(4)6-11-22(25(24)31)20-12-14-36-23(15-20)34-28(32)35-36/h6-12,14-15,26,37H,2,5,13,16H2,1,3-4H3,(H2,32,35)(H,33,38)/t26-,29?/m0/s1
InChIKeyPTDVYSSNEACNFE-QUWDGAPNSA-N
MW519.60 g/mol
LogP5.39
Rot. Bonds9

About 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[2-[(S)-(4-fluorophenyl)-hydroxymethyl]-2-prop-1-en-2-ylpentyl]-6-methylbenzamide

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[2-[(S)-(4-fluorophenyl)-hydroxymethyl]-2-prop-1-en-2-ylpentyl]-6-methylbenzamide (PubChem CID 176959799) has the molecular formula C29H31F2N5O2 and a molecular weight of 519.60 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[2-[(S)-(4-fluorophenyl)-hydroxymethyl]-2-prop-1-en-2-ylpentyl]-6-methylbenzamide.

Molecular Properties

Compound Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[2-[(S)-(4-fluorophenyl)-hydroxymethyl]-2-prop-1-en-2-ylpentyl]-6-methylbenzamide
PubChem CID176959799
Molecular FormulaC29H31F2N5O2
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[2-[(S)-(4-fluorophenyl)-hydroxymethyl]-2-prop-1-en-2-ylpentyl]-6-methylbenzamide
SMILESC=C(C)C(CCC)(CNC(=O)c1c(C)ccc(-c2ccn3nc(N)nc3c2)c1F)[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C29H31F2N5O2/c1-5-13-29(17(2)3,26(37)19-7-9-21(30)10-8-19)16-33-27(38)24-18(4)6-11-22(25(24)31)20-12-14-36-23(15-20)34-28(32)35-36/h6-12,14-15,26,37H,2,5,13,16H2,1,3-4H3,(H2,32,35)(H,33,38)/t26-,29?/m0/s1
InChIKeyPTDVYSSNEACNFE-QUWDGAPNSA-N
XLogP5.39
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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)-2-fluoro-N-[2-[(S)-(4-fluorophenyl)-hydroxymethyl]-2-prop-1-en-2-ylpentyl]-6-methylbenzamide?
The IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[2-[(S)-(4-fluorophenyl)-hydroxymethyl]-2-prop-1-en-2-ylpentyl]-6-methylbenzamide (CID 176959799) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[2-[(S)-(4-fluorophenyl)-hydroxymethyl]-2-prop-1-en-2-ylpentyl]-6-methylbenzamide.
What is the SMILES notation for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[2-[(S)-(4-fluorophenyl)-hydroxymethyl]-2-prop-1-en-2-ylpentyl]-6-methylbenzamide?
The canonical SMILES for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[2-[(S)-(4-fluorophenyl)-hydroxymethyl]-2-prop-1-en-2-ylpentyl]-6-methylbenzamide is C=C(C)C(CCC)(CNC(=O)c1c(C)ccc(-c2ccn3nc(N)nc3c2)c1F)[C@@H](O)c1ccc(F)cc1.
What is the InChIKey of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[2-[(S)-(4-fluorophenyl)-hydroxymethyl]-2-prop-1-en-2-ylpentyl]-6-methylbenzamide?
The InChIKey is PTDVYSSNEACNFE-QUWDGAPNSA-N. The full InChI is InChI=1S/C29H31F2N5O2/c1-5-13-29(17(2)3,26(37)19-7-9-21(30)10-8-19)16-33-27(38)24-18(4)6-11-22(25(24)31)20-12-14-36-23(15-20)34-28(32)35-36/h6-12,14-15,26,37H,2,5,13,16H2,1,3-4H3,(H2,32,35)(H,33,38)/t26-,29?/m0/s1.
What are the key properties of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[2-[(S)-(4-fluorophenyl)-hydroxymethyl]-2-prop-1-en-2-ylpentyl]-6-methylbenzamide?
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[2-[(S)-(4-fluorophenyl)-hydroxymethyl]-2-prop-1-en-2-ylpentyl]-6-methylbenzamide has a molecular weight of 519.60 g/mol, XLogP of 5.39, 9 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)-2-fluoro-N-[2-[(S)-(4-fluorophenyl)-hydroxymethyl]-2-prop-1-en-2-ylpentyl]-6-methylbenzamide is sourced from PubChem (CID 176959799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).