N-[1-[[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C28H27FN6O5 — CID 167445974

About N-[1-[[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[1-[[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 167445974) has the molecular formula C28H27FN6O5 and a molecular weight of 546.56 g/mol. Its IUPAC name is N-[1-[[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 167445974
• Molecular Formula: C28H27FN6O5
• Molecular Weight: 546.56 g/mol
• Exact Mass: 546.20
• IUPAC Name: N-[1-[[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(C(=O)NC(Cc2ccc(F)cc2)C(=O)NCC(=O)N2CC(C(=O)Nc3ccccc3)CC2C#N)no1
• InChI: InChI=1S/C28H27FN6O5/c1-17-11-24(34-40-17)28(39)33-23(12-18-7-9-20(29)10-8-18)27(38)31-15-25(36)35-16-19(13-22(35)14-30)26(37)32-21-5-3-2-4-6-21/h2-11,19,22-23H,12-13,15-16H2,1H3,(H,31,38)(H,32,37)(H,33,39)
• InChIKey: XNHGDNNYKZKWQD-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 157.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.56
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[1-[[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 167445974) is N-[1-[[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[1-[[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[1-[[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)NC(Cc2ccc(F)cc2)C(=O)NCC(=O)N2CC(C(=O)Nc3ccccc3)CC2C#N)no1.

What is the InChIKey of N-[1-[[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is XNHGDNNYKZKWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O5/c1-17-11-24(34-40-17)28(39)33-23(12-18-7-9-20(29)10-8-18)27(38)31-15-25(36)35-16-19(13-22(35)14-30)26(37)32-21-5-3-2-4-6-21/h2-11,19,22-23H,12-13,15-16H2,1H3,(H,31,38)(H,32,37)(H,33,39).

What are the key properties of N-[1-[[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[1-[[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 546.56 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 167445974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).