N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(3E)-5-pyrrolidin-1-ylpenta-1,3-dien-2-yl]amino]-3-pyridinyl]phenyl]butanamide

C31H38N6O — CID 170336448

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(3E)-5-pyrrolidin-1-ylpenta-1,3-dien-2-yl]amino]-3-pyridinyl]phenyl]butanamide

N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(3E)-5-pyrrolidin-1-ylpenta-1,3-dien-2-yl]amino]-3-pyridinyl]phenyl]butanamide (PubChem CID 170336448) has the molecular formula C31H38N6O and a molecular weight of 510.69 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(3E)-5-pyrrolidin-1-ylpenta-1,3-dien-2-yl]amino]-3-pyridinyl]phenyl]butanamide.

Molecular Properties

• Compound Name: N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(3E)-5-pyrrolidin-1-ylpenta-1,3-dien-2-yl]amino]-3-pyridinyl]phenyl]butanamide
• PubChem CID: 170336448
• Molecular Formula: C31H38N6O
• Molecular Weight: 510.69 g/mol
• Exact Mass: 510.31
• IUPAC Name: N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(3E)-5-pyrrolidin-1-ylpenta-1,3-dien-2-yl]amino]-3-pyridinyl]phenyl]butanamide
• SMILES: C=C(/C=C/CN1CCCC1)Nc1ccc(-c2cccc(C(C(=O)Nc3cc(C4CC4)[nH]n3)C(C)C)c2)cn1
• InChI: InChI=1S/C31H38N6O/c1-21(2)30(31(38)34-29-19-27(35-36-29)23-11-12-23)25-10-6-9-24(18-25)26-13-14-28(32-20-26)33-22(3)8-7-17-37-15-4-5-16-37/h6-10,13-14,18-21,23,30H,3-5,11-12,15-17H2,1-2H3,(H,32,33)(H2,34,35,36,38)/b8-7+
• InChIKey: ILKGZONWOAWDOB-BQYQJAHWSA-N
• XLogP: 6.30
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.69
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(3E)-5-pyrrolidin-1-ylpenta-1,3-dien-2-yl]amino]-3-pyridinyl]phenyl]butanamide?

The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(3E)-5-pyrrolidin-1-ylpenta-1,3-dien-2-yl]amino]-3-pyridinyl]phenyl]butanamide (CID 170336448) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(3E)-5-pyrrolidin-1-ylpenta-1,3-dien-2-yl]amino]-3-pyridinyl]phenyl]butanamide.

What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(3E)-5-pyrrolidin-1-ylpenta-1,3-dien-2-yl]amino]-3-pyridinyl]phenyl]butanamide?

The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(3E)-5-pyrrolidin-1-ylpenta-1,3-dien-2-yl]amino]-3-pyridinyl]phenyl]butanamide is C=C(/C=C/CN1CCCC1)Nc1ccc(-c2cccc(C(C(=O)Nc3cc(C4CC4)[nH]n3)C(C)C)c2)cn1.

What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(3E)-5-pyrrolidin-1-ylpenta-1,3-dien-2-yl]amino]-3-pyridinyl]phenyl]butanamide?

The InChIKey is ILKGZONWOAWDOB-BQYQJAHWSA-N. The full InChI is InChI=1S/C31H38N6O/c1-21(2)30(31(38)34-29-19-27(35-36-29)23-11-12-23)25-10-6-9-24(18-25)26-13-14-28(32-20-26)33-22(3)8-7-17-37-15-4-5-16-37/h6-10,13-14,18-21,23,30H,3-5,11-12,15-17H2,1-2H3,(H,32,33)(H2,34,35,36,38)/b8-7+.

What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(3E)-5-pyrrolidin-1-ylpenta-1,3-dien-2-yl]amino]-3-pyridinyl]phenyl]butanamide?

N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(3E)-5-pyrrolidin-1-ylpenta-1,3-dien-2-yl]amino]-3-pyridinyl]phenyl]butanamide has a molecular weight of 510.69 g/mol, XLogP of 6.30, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(3E)-5-pyrrolidin-1-ylpenta-1,3-dien-2-yl]amino]-3-pyridinyl]phenyl]butanamide is sourced from PubChem (CID 170336448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).