5-[(2E,4E)-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[6-(dimethylamino)-3-pyridinyl]-1H-indazole-3-carboxamide

C26H29F2N7O — CID 155017786

About 5-[(2E,4E)-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[6-(dimethylamino)-3-pyridinyl]-1H-indazole-3-carboxamide

5-[(2E,4E)-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[6-(dimethylamino)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 155017786) has the molecular formula C26H29F2N7O and a molecular weight of 493.56 g/mol. Its IUPAC name is 5-[(2E,4E)-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[6-(dimethylamino)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2E,4E)-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[6-(dimethylamino)-3-pyridinyl]-1H-indazole-3-carboxamide
• PubChem CID: 155017786
• Molecular Formula: C26H29F2N7O
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.24
• IUPAC Name: 5-[(2E,4E)-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[6-(dimethylamino)-3-pyridinyl]-1H-indazole-3-carboxamide
• SMILES: C=N/C=C(\C=C(/C)c1ccc2[nH]nc(C(=O)Nc3ccc(N(C)C)nc3)c2c1)CN1CCC(F)(F)C1
• InChI: InChI=1S/C26H29F2N7O/c1-17(11-18(13-29-2)15-35-10-9-26(27,28)16-35)19-5-7-22-21(12-19)24(33-32-22)25(36)31-20-6-8-23(30-14-20)34(3)4/h5-8,11-14H,2,9-10,15-16H2,1,3-4H3,(H,31,36)(H,32,33)/b17-11+,18-13+
• InChIKey: DGWXFCHODLAPFU-OUBUNXTGSA-N
• XLogP: 4.61
• TPSA: 89.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[6-(dimethylamino)-3-pyridinyl]-1H-indazole-3-carboxamide?

The IUPAC name of 5-[(2E,4E)-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[6-(dimethylamino)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 155017786) is 5-[(2E,4E)-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[6-(dimethylamino)-3-pyridinyl]-1H-indazole-3-carboxamide.

What is the SMILES notation for 5-[(2E,4E)-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[6-(dimethylamino)-3-pyridinyl]-1H-indazole-3-carboxamide?

The canonical SMILES for 5-[(2E,4E)-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[6-(dimethylamino)-3-pyridinyl]-1H-indazole-3-carboxamide is C=N/C=C(\C=C(/C)c1ccc2[nH]nc(C(=O)Nc3ccc(N(C)C)nc3)c2c1)CN1CCC(F)(F)C1.

What is the InChIKey of 5-[(2E,4E)-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[6-(dimethylamino)-3-pyridinyl]-1H-indazole-3-carboxamide?

The InChIKey is DGWXFCHODLAPFU-OUBUNXTGSA-N. The full InChI is InChI=1S/C26H29F2N7O/c1-17(11-18(13-29-2)15-35-10-9-26(27,28)16-35)19-5-7-22-21(12-19)24(33-32-22)25(36)31-20-6-8-23(30-14-20)34(3)4/h5-8,11-14H,2,9-10,15-16H2,1,3-4H3,(H,31,36)(H,32,33)/b17-11+,18-13+.

What are the key properties of 5-[(2E,4E)-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[6-(dimethylamino)-3-pyridinyl]-1H-indazole-3-carboxamide?

5-[(2E,4E)-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[6-(dimethylamino)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,4E)-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-[6-(dimethylamino)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 155017786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).