N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-(oxan-4-ylamino)pyridine-3-carboxamide

C29H29ClF2N6O4 — CID 155046607

About N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-(oxan-4-ylamino)pyridine-3-carboxamide

N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-(oxan-4-ylamino)pyridine-3-carboxamide (PubChem CID 155046607) has the molecular formula C29H29ClF2N6O4 and a molecular weight of 599.04 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-(oxan-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-(oxan-4-ylamino)pyridine-3-carboxamide
• PubChem CID: 155046607
• Molecular Formula: C29H29ClF2N6O4
• Molecular Weight: 599.04 g/mol
• Exact Mass: 598.19
• IUPAC Name: N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-(oxan-4-ylamino)pyridine-3-carboxamide
• SMILES: CCn1c(COCc2ccccc2)nn(-c2nc(NC3CCOCC3)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
• InChI: InChI=1S/C29H29ClF2N6O4/c1-2-37-24(17-42-16-18-7-4-3-5-8-18)36-38(29(37)40)27-23(32)15-20(26(35-27)33-19-11-13-41-14-12-19)28(39)34-25-21(30)9-6-10-22(25)31/h3-10,15,19H,2,11-14,16-17H2,1H3,(H,33,35)(H,34,39)
• InChIKey: DVAGVERBILVWTO-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.04
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-(oxan-4-ylamino)pyridine-3-carboxamide?

The IUPAC name of N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-(oxan-4-ylamino)pyridine-3-carboxamide (CID 155046607) is N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-(oxan-4-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-(oxan-4-ylamino)pyridine-3-carboxamide?

The canonical SMILES for N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-(oxan-4-ylamino)pyridine-3-carboxamide is CCn1c(COCc2ccccc2)nn(-c2nc(NC3CCOCC3)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O.

What is the InChIKey of N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-(oxan-4-ylamino)pyridine-3-carboxamide?

The InChIKey is DVAGVERBILVWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N6O4/c1-2-37-24(17-42-16-18-7-4-3-5-8-18)36-38(29(37)40)27-23(32)15-20(26(35-27)33-19-11-13-41-14-12-19)28(39)34-25-21(30)9-6-10-22(25)31/h3-10,15,19H,2,11-14,16-17H2,1H3,(H,33,35)(H,34,39).

What are the key properties of N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-(oxan-4-ylamino)pyridine-3-carboxamide?

N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-(oxan-4-ylamino)pyridine-3-carboxamide has a molecular weight of 599.04 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-(oxan-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 155046607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).