N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-6-oxo-1H-pyridine-2-carboxamide

C28H31F2N3O3 — CID 58866075

About N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-6-oxo-1H-pyridine-2-carboxamide

N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-6-oxo-1H-pyridine-2-carboxamide (PubChem CID 58866075) has the molecular formula C28H31F2N3O3 and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-6-oxo-1H-pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-6-oxo-1H-pyridine-2-carboxamide
• PubChem CID: 58866075
• Molecular Formula: C28H31F2N3O3
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.23
• IUPAC Name: N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-6-oxo-1H-pyridine-2-carboxamide
• SMILES: CCc1ccc2c(c1)[C@H](NC[C@H](O)[C@@H](Cc1cc(F)cc(F)c1)NC(=O)c1cccc(=O)[nH]1)CCC2
• InChI: InChI=1S/C28H31F2N3O3/c1-2-17-9-10-19-5-3-6-23(22(19)13-17)31-16-26(34)25(14-18-11-20(29)15-21(30)12-18)33-28(36)24-7-4-8-27(35)32-24/h4,7-13,15,23,25-26,31,34H,2-3,5-6,14,16H2,1H3,(H,32,35)(H,33,36)/t23-,25-,26+/m1/s1
• InChIKey: IBWKWRLARFQBQZ-ARMFNRFLSA-N
• XLogP: 3.58
• TPSA: 94.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-6-oxo-1H-pyridine-2-carboxamide?

The IUPAC name of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-6-oxo-1H-pyridine-2-carboxamide (CID 58866075) is N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-6-oxo-1H-pyridine-2-carboxamide.

What is the SMILES notation for N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-6-oxo-1H-pyridine-2-carboxamide?

The canonical SMILES for N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-6-oxo-1H-pyridine-2-carboxamide is CCc1ccc2c(c1)[C@H](NC[C@H](O)[C@@H](Cc1cc(F)cc(F)c1)NC(=O)c1cccc(=O)[nH]1)CCC2.

What is the InChIKey of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-6-oxo-1H-pyridine-2-carboxamide?

The InChIKey is IBWKWRLARFQBQZ-ARMFNRFLSA-N. The full InChI is InChI=1S/C28H31F2N3O3/c1-2-17-9-10-19-5-3-6-23(22(19)13-17)31-16-26(34)25(14-18-11-20(29)15-21(30)12-18)33-28(36)24-7-4-8-27(35)32-24/h4,7-13,15,23,25-26,31,34H,2-3,5-6,14,16H2,1H3,(H,32,35)(H,33,36)/t23-,25-,26+/m1/s1.

What are the key properties of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-6-oxo-1H-pyridine-2-carboxamide?

N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-6-oxo-1H-pyridine-2-carboxamide has a molecular weight of 495.57 g/mol, XLogP of 3.58, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-6-oxo-1H-pyridine-2-carboxamide is sourced from PubChem (CID 58866075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).