(2E,4E)-N-(cyclopentylmethyl)-4-[3-[5-[(Z)-1-(2-fluorophenyl)prop-1-enyl]-4-(methylideneamino)-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-2-methyl-5-(methylideneamino)penta-2,4-dien-1-amine

C32H35FN8 — CID 145253627

About (2E,4E)-N-(cyclopentylmethyl)-4-[3-[5-[(Z)-1-(2-fluorophenyl)prop-1-enyl]-4-(methylideneamino)-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-2-methyl-5-(methylideneamino)penta-2,4-dien-1-amine

(2E,4E)-N-(cyclopentylmethyl)-4-[3-[5-[(Z)-1-(2-fluorophenyl)prop-1-enyl]-4-(methylideneamino)-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-2-methyl-5-(methylideneamino)penta-2,4-dien-1-amine (PubChem CID 145253627) has the molecular formula C32H35FN8 and a molecular weight of 550.69 g/mol. Its IUPAC name is (2E,4E)-N-(cyclopentylmethyl)-4-[3-[5-[(Z)-1-(2-fluorophenyl)prop-1-enyl]-4-(methylideneamino)-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-2-methyl-5-(methylideneamino)penta-2,4-dien-1-amine.

Molecular Properties

• Compound Name: (2E,4E)-N-(cyclopentylmethyl)-4-[3-[5-[(Z)-1-(2-fluorophenyl)prop-1-enyl]-4-(methylideneamino)-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-2-methyl-5-(methylideneamino)penta-2,4-dien-1-amine
• PubChem CID: 145253627
• Molecular Formula: C32H35FN8
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.30
• IUPAC Name: (2E,4E)-N-(cyclopentylmethyl)-4-[3-[5-[(Z)-1-(2-fluorophenyl)prop-1-enyl]-4-(methylideneamino)-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-2-methyl-5-(methylideneamino)penta-2,4-dien-1-amine
• SMILES: C=N/C=C(\C=C(/C)CNCC1CCCC1)c1ccc2[nH]nc(-c3nc(N=C)c(/C(=C\C)c4ccccc4F)[nH]3)c2n1
• InChI: InChI=1S/C32H35FN8/c1-5-23(24-12-8-9-13-25(24)33)28-31(35-4)39-32(38-28)30-29-27(40-41-30)15-14-26(37-29)22(19-34-3)16-20(2)17-36-18-21-10-6-7-11-21/h5,8-9,12-16,19,21,36H,3-4,6-7,10-11,17-18H2,1-2H3,(H,38,39)(H,40,41)/b20-16+,22-19+,23-5-
• InChIKey: JDJOZXUNKXUFJN-AIUVYUJSSA-N
• XLogP: 7.04
• TPSA: 107.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	7.04
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'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(cyclopentylmethyl)-4-[3-[5-[(Z)-1-(2-fluorophenyl)prop-1-enyl]-4-(methylideneamino)-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-2-methyl-5-(methylideneamino)penta-2,4-dien-1-amine?

The IUPAC name of (2E,4E)-N-(cyclopentylmethyl)-4-[3-[5-[(Z)-1-(2-fluorophenyl)prop-1-enyl]-4-(methylideneamino)-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-2-methyl-5-(methylideneamino)penta-2,4-dien-1-amine (CID 145253627) is (2E,4E)-N-(cyclopentylmethyl)-4-[3-[5-[(Z)-1-(2-fluorophenyl)prop-1-enyl]-4-(methylideneamino)-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-2-methyl-5-(methylideneamino)penta-2,4-dien-1-amine.

What is the SMILES notation for (2E,4E)-N-(cyclopentylmethyl)-4-[3-[5-[(Z)-1-(2-fluorophenyl)prop-1-enyl]-4-(methylideneamino)-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-2-methyl-5-(methylideneamino)penta-2,4-dien-1-amine?

The canonical SMILES for (2E,4E)-N-(cyclopentylmethyl)-4-[3-[5-[(Z)-1-(2-fluorophenyl)prop-1-enyl]-4-(methylideneamino)-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-2-methyl-5-(methylideneamino)penta-2,4-dien-1-amine is C=N/C=C(\C=C(/C)CNCC1CCCC1)c1ccc2[nH]nc(-c3nc(N=C)c(/C(=C\C)c4ccccc4F)[nH]3)c2n1.

What is the InChIKey of (2E,4E)-N-(cyclopentylmethyl)-4-[3-[5-[(Z)-1-(2-fluorophenyl)prop-1-enyl]-4-(methylideneamino)-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-2-methyl-5-(methylideneamino)penta-2,4-dien-1-amine?

The InChIKey is JDJOZXUNKXUFJN-AIUVYUJSSA-N. The full InChI is InChI=1S/C32H35FN8/c1-5-23(24-12-8-9-13-25(24)33)28-31(35-4)39-32(38-28)30-29-27(40-41-30)15-14-26(37-29)22(19-34-3)16-20(2)17-36-18-21-10-6-7-11-21/h5,8-9,12-16,19,21,36H,3-4,6-7,10-11,17-18H2,1-2H3,(H,38,39)(H,40,41)/b20-16+,22-19+,23-5-.

What are the key properties of (2E,4E)-N-(cyclopentylmethyl)-4-[3-[5-[(Z)-1-(2-fluorophenyl)prop-1-enyl]-4-(methylideneamino)-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-2-methyl-5-(methylideneamino)penta-2,4-dien-1-amine?

(2E,4E)-N-(cyclopentylmethyl)-4-[3-[5-[(Z)-1-(2-fluorophenyl)prop-1-enyl]-4-(methylideneamino)-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-2-methyl-5-(methylideneamino)penta-2,4-dien-1-amine has a molecular weight of 550.69 g/mol, XLogP of 7.04, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-(cyclopentylmethyl)-4-[3-[5-[(Z)-1-(2-fluorophenyl)prop-1-enyl]-4-(methylideneamino)-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-2-methyl-5-(methylideneamino)penta-2,4-dien-1-amine is sourced from PubChem (CID 145253627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).