N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide

C24H27F3N4O5 — CID 137365889

About N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide

N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide (PubChem CID 137365889) has the molecular formula C24H27F3N4O5 and a molecular weight of 508.50 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
• PubChem CID: 137365889
• Molecular Formula: C24H27F3N4O5
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.19
• IUPAC Name: N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
• SMILES: COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C24H27F3N4O5/c1-13(2)18(20(32)24(25,26)27)30-23(35)19(15-8-10-16(36-4)11-9-15)31-21(33)14(3)29-22(34)17-7-5-6-12-28-17/h5-14,18-19H,1-4H3,(H,29,34)(H,30,35)(H,31,33)/t14-,18-,19-/m0/s1
• InChIKey: MORREBHTSWDEJQ-JVPBZIDWSA-N
• XLogP: 2.34
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide (CID 137365889) is N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide is COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.

What is the InChIKey of N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?

The InChIKey is MORREBHTSWDEJQ-JVPBZIDWSA-N. The full InChI is InChI=1S/C24H27F3N4O5/c1-13(2)18(20(32)24(25,26)27)30-23(35)19(15-8-10-16(36-4)11-9-15)31-21(33)14(3)29-22(34)17-7-5-6-12-28-17/h5-14,18-19H,1-4H3,(H,29,34)(H,30,35)(H,31,33)/t14-,18-,19-/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?

N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide has a molecular weight of 508.50 g/mol, XLogP of 2.34, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 137365889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).