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

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

N-(5-fluoro-3-pyridinyl)-5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide (PubChem CID 135200303) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is N-(5-fluoro-3-pyridinyl)-5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name	N-(5-fluoro-3-pyridinyl)-5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide
PubChem CID	135200303
Molecular Formula	C25H27FN6O2
Molecular Weight	462.53 g/mol
Exact Mass	462.22
IUPAC Name	N-(5-fluoro-3-pyridinyl)-5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide
SMILES	C=N/C=C(\C=C(/C)c1ccc2[nH]nc(C(=O)Nc3cncc(F)c3)c2c1)CN1CCC(O)CC1
InChI	InChI=1S/C25H27FN6O2/c1-16(9-17(12-27-2)15-32-7-5-21(33)6-8-32)18-3-4-23-22(10-18)24(31-30-23)25(34)29-20-11-19(26)13-28-14-20/h3-4,9-14,21,33H,2,5-8,15H2,1H3,(H,29,34)(H,30,31)/b16-9+,17-12+
InChIKey	IRJXGGJEAOQTCW-OILUWJOSSA-N
XLogP	3.79
TPSA	106.50 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-(5-fluoro-3-pyridinyl)-5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide (CID 135200303) is N-(5-fluoro-3-pyridinyl)-5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide.

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

The canonical SMILES for N-(5-fluoro-3-pyridinyl)-5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide is C=N/C=C(\C=C(/C)c1ccc2[nH]nc(C(=O)Nc3cncc(F)c3)c2c1)CN1CCC(O)CC1.

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

The InChIKey is IRJXGGJEAOQTCW-OILUWJOSSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-16(9-17(12-27-2)15-32-7-5-21(33)6-8-32)18-3-4-23-22(10-18)24(31-30-23)25(34)29-20-11-19(26)13-28-14-20/h3-4,9-14,21,33H,2,5-8,15H2,1H3,(H,29,34)(H,30,31)/b16-9+,17-12+.

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

N-(5-fluoro-3-pyridinyl)-5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-fluoro-3-pyridinyl)-5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 135200303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).