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

C29H31ClF2N6O3 — CID 155046650

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

N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-[[(2S)-pentan-2-yl]amino]pyridine-3-carboxamide (PubChem CID 155046650) has the molecular formula C29H31ClF2N6O3 and a molecular weight of 585.06 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-[[(2S)-pentan-2-yl]amino]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-[[(2S)-pentan-2-yl]amino]pyridine-3-carboxamide
• PubChem CID: 155046650
• Molecular Formula: C29H31ClF2N6O3
• Molecular Weight: 585.06 g/mol
• Exact Mass: 584.21
• IUPAC Name: N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-[[(2S)-pentan-2-yl]amino]pyridine-3-carboxamide
• SMILES: CCC[C@H](C)Nc1nc(-n2nc(COCc3ccccc3)n(CC)c2=O)c(F)cc1C(=O)Nc1c(F)cccc1Cl
• InChI: InChI=1S/C29H31ClF2N6O3/c1-4-10-18(3)33-26-20(28(39)34-25-21(30)13-9-14-22(25)31)15-23(32)27(35-26)38-29(40)37(5-2)24(36-38)17-41-16-19-11-7-6-8-12-19/h6-9,11-15,18H,4-5,10,16-17H2,1-3H3,(H,33,35)(H,34,39)/t18-/m0/s1
• InChIKey: CLISRALTFHYFQN-SFHVURJKSA-N
• XLogP: 5.95
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.06
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[(2S)-pentan-2-yl]amino]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-[[(2S)-pentan-2-yl]amino]pyridine-3-carboxamide (CID 155046650) is N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-[[(2S)-pentan-2-yl]amino]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-[[(2S)-pentan-2-yl]amino]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-[[(2S)-pentan-2-yl]amino]pyridine-3-carboxamide is CCC[C@H](C)Nc1nc(-n2nc(COCc3ccccc3)n(CC)c2=O)c(F)cc1C(=O)Nc1c(F)cccc1Cl.

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-[[(2S)-pentan-2-yl]amino]pyridine-3-carboxamide?

The InChIKey is CLISRALTFHYFQN-SFHVURJKSA-N. The full InChI is InChI=1S/C29H31ClF2N6O3/c1-4-10-18(3)33-26-20(28(39)34-25-21(30)13-9-14-22(25)31)15-23(32)27(35-26)38-29(40)37(5-2)24(36-38)17-41-16-19-11-7-6-8-12-19/h6-9,11-15,18H,4-5,10,16-17H2,1-3H3,(H,33,35)(H,34,39)/t18-/m0/s1.

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-[[(2S)-pentan-2-yl]amino]pyridine-3-carboxamide?

N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-[[(2S)-pentan-2-yl]amino]pyridine-3-carboxamide has a molecular weight of 585.06 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-[[(2S)-pentan-2-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 155046650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).