N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(2,3-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide

C29H32F3N3O3 — CID 91284081

About N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(2,3-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide

N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(2,3-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide (PubChem CID 91284081) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(2,3-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(2,3-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
• PubChem CID: 91284081
• Molecular Formula: C29H32F3N3O3
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.24
• IUPAC Name: N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(2,3-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
• SMILES: C[C@@H](CNc1cccc(F)c1F)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2cccc(F)c2)o1
• InChI: InChI=1S/C29H32F3N3O3/c1-18(17-33-23-12-6-11-22(31)27(23)32)34-28(36)24(15-19-7-3-2-4-8-19)35-29(37)26-14-13-25(38-26)20-9-5-10-21(30)16-20/h5-6,9-14,16,18-19,24,33H,2-4,7-8,15,17H2,1H3,(H,34,36)(H,35,37)/t18-,24-/m0/s1
• InChIKey: NIWROHPFLLBBNX-UUOWRZLLSA-N
• XLogP: 6.05
• TPSA: 83.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(2,3-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?

The IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(2,3-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide (CID 91284081) is N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(2,3-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(2,3-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?

The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(2,3-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide is C[C@@H](CNc1cccc(F)c1F)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2cccc(F)c2)o1.

What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(2,3-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?

The InChIKey is NIWROHPFLLBBNX-UUOWRZLLSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c1-18(17-33-23-12-6-11-22(31)27(23)32)34-28(36)24(15-19-7-3-2-4-8-19)35-29(37)26-14-13-25(38-26)20-9-5-10-21(30)16-20/h5-6,9-14,16,18-19,24,33H,2-4,7-8,15,17H2,1H3,(H,34,36)(H,35,37)/t18-,24-/m0/s1.

What are the key properties of N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(2,3-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?

N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(2,3-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide has a molecular weight of 527.59 g/mol, XLogP of 6.05, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(2,3-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide is sourced from PubChem (CID 91284081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).