[(1S)-3-[3-[[2-[2-cyano-4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

C26H30N6O4 — CID 167143038

About [(1S)-3-[3-[[2-[2-cyano-4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

[(1S)-3-[3-[[2-[2-cyano-4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 167143038) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is [(1S)-3-[3-[[2-[2-cyano-4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

• Compound Name: [(1S)-3-[3-[[2-[2-cyano-4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
• PubChem CID: 167143038
• Molecular Formula: C26H30N6O4
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.23
• IUPAC Name: [(1S)-3-[3-[[2-[2-cyano-4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
• SMILES: CC1(NC(=O)O[C@H]2CCC(c3cc(NC(=O)Cc4ccc(N5CCCC5=O)cc4C#N)n[nH]3)C2)CC1
• InChI: InChI=1S/C26H30N6O4/c1-26(8-9-26)29-25(35)36-20-7-5-17(12-20)21-14-22(31-30-21)28-23(33)13-16-4-6-19(11-18(16)15-27)32-10-2-3-24(32)34/h4,6,11,14,17,20H,2-3,5,7-10,12-13H2,1H3,(H,29,35)(H2,28,30,31,33)/t17?,20-/m0/s1
• InChIKey: ARADJGBERMSPEX-OZBJMMHXSA-N
• XLogP: 3.50
• TPSA: 140.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[3-[[2-[2-cyano-4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?

The IUPAC name of [(1S)-3-[3-[[2-[2-cyano-4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 167143038) is [(1S)-3-[3-[[2-[2-cyano-4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.

What is the SMILES notation for [(1S)-3-[3-[[2-[2-cyano-4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?

The canonical SMILES for [(1S)-3-[3-[[2-[2-cyano-4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is CC1(NC(=O)O[C@H]2CCC(c3cc(NC(=O)Cc4ccc(N5CCCC5=O)cc4C#N)n[nH]3)C2)CC1.

What is the InChIKey of [(1S)-3-[3-[[2-[2-cyano-4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?

The InChIKey is ARADJGBERMSPEX-OZBJMMHXSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-26(8-9-26)29-25(35)36-20-7-5-17(12-20)21-14-22(31-30-21)28-23(33)13-16-4-6-19(11-18(16)15-27)32-10-2-3-24(32)34/h4,6,11,14,17,20H,2-3,5,7-10,12-13H2,1H3,(H,29,35)(H2,28,30,31,33)/t17?,20-/m0/s1.

What are the key properties of [(1S)-3-[3-[[2-[2-cyano-4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?

[(1S)-3-[3-[[2-[2-cyano-4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 490.56 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[3-[[2-[2-cyano-4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 167143038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).