1-[6-[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile

C24H23F2N9O — CID 168992018

About 1-[6-[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile

1-[6-[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile (PubChem CID 168992018) has the molecular formula C24H23F2N9O and a molecular weight of 491.51 g/mol. Its IUPAC name is 1-[6-[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[6-[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile
• PubChem CID: 168992018
• Molecular Formula: C24H23F2N9O
• Molecular Weight: 491.51 g/mol
• Exact Mass: 491.20
• IUPAC Name: 1-[6-[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile
• SMILES: C/C(N)=C/C=C(\N)Nc1ccc2c(c1)ncn2-c1ccc(C(C)O)c(-n2nc(C#N)cc2C(F)F)n1
• InChI: InChI=1S/C24H23F2N9O/c1-13(28)3-7-21(29)31-15-4-6-19-18(9-15)30-12-34(19)22-8-5-17(14(2)36)24(32-22)35-20(23(25)26)10-16(11-27)33-35/h3-10,12,14,23,31,36H,28-29H2,1-2H3/b13-3-,21-7+
• InChIKey: CLOBMQUUPIEWGN-KCHRNPDLSA-N
• XLogP: 3.54
• TPSA: 156.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.51
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile?

The IUPAC name of 1-[6-[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile (CID 168992018) is 1-[6-[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile.

What is the SMILES notation for 1-[6-[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile?

The canonical SMILES for 1-[6-[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile is C/C(N)=C/C=C(\N)Nc1ccc2c(c1)ncn2-c1ccc(C(C)O)c(-n2nc(C#N)cc2C(F)F)n1.

What is the InChIKey of 1-[6-[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile?

The InChIKey is CLOBMQUUPIEWGN-KCHRNPDLSA-N. The full InChI is InChI=1S/C24H23F2N9O/c1-13(28)3-7-21(29)31-15-4-6-19-18(9-15)30-12-34(19)22-8-5-17(14(2)36)24(32-22)35-20(23(25)26)10-16(11-27)33-35/h3-10,12,14,23,31,36H,28-29H2,1-2H3/b13-3-,21-7+.

What are the key properties of 1-[6-[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile?

1-[6-[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile has a molecular weight of 491.51 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 168992018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).