butane;(2E,3Z,5E)-2-ethylidene-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-4-prop-1-en-2-ylnona-3,5-dienamide

C35H52N6O2 — CID 170635201

About butane;(2E,3Z,5E)-2-ethylidene-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-4-prop-1-en-2-ylnona-3,5-dienamide

butane;(2E,3Z,5E)-2-ethylidene-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-4-prop-1-en-2-ylnona-3,5-dienamide (PubChem CID 170635201) has the molecular formula C35H52N6O2 and a molecular weight of 588.84 g/mol. Its IUPAC name is butane;(2E,3Z,5E)-2-ethylidene-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-4-prop-1-en-2-ylnona-3,5-dienamide.

Molecular Properties

• Compound Name: butane;(2E,3Z,5E)-2-ethylidene-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-4-prop-1-en-2-ylnona-3,5-dienamide
• PubChem CID: 170635201
• Molecular Formula: C35H52N6O2
• Molecular Weight: 588.84 g/mol
• Exact Mass: 588.42
• IUPAC Name: butane;(2E,3Z,5E)-2-ethylidene-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-4-prop-1-en-2-ylnona-3,5-dienamide
• SMILES: C=C(C)C(=C/C(=C\C)C(=O)Nc1cc(NC(=O)CN2CCCC2C)cnc1C)/C=C(\CCC)c1cn[nH]c1C.CCCC
• InChI: InChI=1S/C31H42N6O2.C4H10/c1-8-11-25(28-18-33-36-22(28)6)15-26(20(3)4)14-24(9-2)31(39)35-29-16-27(17-32-23(29)7)34-30(38)19-37-13-10-12-21(37)5;1-3-4-2/h9,14-18,21H,3,8,10-13,19H2,1-2,4-7H3,(H,33,36)(H,34,38)(H,35,39);3-4H2,1-2H3/b24-9-,25-15+,26-14-
• InChIKey: IYULWRQZPJAYAO-ADLFZTIDSA-N
• XLogP: 7.92
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.84
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butane;(2E,3Z,5E)-2-ethylidene-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-4-prop-1-en-2-ylnona-3,5-dienamide?

The IUPAC name of butane;(2E,3Z,5E)-2-ethylidene-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-4-prop-1-en-2-ylnona-3,5-dienamide (CID 170635201) is butane;(2E,3Z,5E)-2-ethylidene-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-4-prop-1-en-2-ylnona-3,5-dienamide.

What is the SMILES notation for butane;(2E,3Z,5E)-2-ethylidene-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-4-prop-1-en-2-ylnona-3,5-dienamide?

The canonical SMILES for butane;(2E,3Z,5E)-2-ethylidene-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-4-prop-1-en-2-ylnona-3,5-dienamide is C=C(C)C(=C/C(=C\C)C(=O)Nc1cc(NC(=O)CN2CCCC2C)cnc1C)/C=C(\CCC)c1cn[nH]c1C.CCCC.

What is the InChIKey of butane;(2E,3Z,5E)-2-ethylidene-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-4-prop-1-en-2-ylnona-3,5-dienamide?

The InChIKey is IYULWRQZPJAYAO-ADLFZTIDSA-N. The full InChI is InChI=1S/C31H42N6O2.C4H10/c1-8-11-25(28-18-33-36-22(28)6)15-26(20(3)4)14-24(9-2)31(39)35-29-16-27(17-32-23(29)7)34-30(38)19-37-13-10-12-21(37)5;1-3-4-2/h9,14-18,21H,3,8,10-13,19H2,1-2,4-7H3,(H,33,36)(H,34,38)(H,35,39);3-4H2,1-2H3/b24-9-,25-15+,26-14-;.

What are the key properties of butane;(2E,3Z,5E)-2-ethylidene-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-4-prop-1-en-2-ylnona-3,5-dienamide?

butane;(2E,3Z,5E)-2-ethylidene-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-4-prop-1-en-2-ylnona-3,5-dienamide has a molecular weight of 588.84 g/mol, XLogP of 7.92, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butane;(2E,3Z,5E)-2-ethylidene-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-4-prop-1-en-2-ylnona-3,5-dienamide is sourced from PubChem (CID 170635201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).