N-cyano-2-methoxy-5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide

C32H34N8O4 — CID 137495291

About N-cyano-2-methoxy-5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide

N-cyano-2-methoxy-5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide (PubChem CID 137495291) has the molecular formula C32H34N8O4 and a molecular weight of 594.68 g/mol. Its IUPAC name is N-cyano-2-methoxy-5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-cyano-2-methoxy-5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide
• PubChem CID: 137495291
• Molecular Formula: C32H34N8O4
• Molecular Weight: 594.68 g/mol
• Exact Mass: 594.27
• IUPAC Name: N-cyano-2-methoxy-5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(OC)c(C(=O)NC#N)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C32H34N8O4/c1-21-28(23-16-25(30(41)35-20-33)31(44-3)34-17-23)38-40(24-12-8-5-9-13-24)29(21)37-32(42)36-27-19-39(14-15-43-2)18-26(27)22-10-6-4-7-11-22/h4-13,16-17,26-27H,14-15,18-19H2,1-3H3,(H,35,41)(H2,36,37,42)/t26-,27+/m0/s1
• InChIKey: ZILPRAIKLHEJSS-RRPNLBNLSA-N
• XLogP: 3.70
• TPSA: 146.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.68
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyano-2-methoxy-5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide?

The IUPAC name of N-cyano-2-methoxy-5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide (CID 137495291) is N-cyano-2-methoxy-5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-cyano-2-methoxy-5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide?

The canonical SMILES for N-cyano-2-methoxy-5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(OC)c(C(=O)NC#N)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1.

What is the InChIKey of N-cyano-2-methoxy-5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide?

The InChIKey is ZILPRAIKLHEJSS-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H34N8O4/c1-21-28(23-16-25(30(41)35-20-33)31(44-3)34-17-23)38-40(24-12-8-5-9-13-24)29(21)37-32(42)36-27-19-39(14-15-43-2)18-26(27)22-10-6-4-7-11-22/h4-13,16-17,26-27H,14-15,18-19H2,1-3H3,(H,35,41)(H2,36,37,42)/t26-,27+/m0/s1.

What are the key properties of N-cyano-2-methoxy-5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide?

N-cyano-2-methoxy-5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide has a molecular weight of 594.68 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyano-2-methoxy-5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 137495291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).