(Z)-2-[3-[bis(1H-pyrazol-4-ylmethyl)amino]phenyl]-3-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile

C₃₂H₂₅ClFN₇ — CID 122515990

About (Z)-2-[3-[bis(1H-pyrazol-4-ylmethyl)amino]phenyl]-3-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile

(Z)-2-[3-[bis(1H-pyrazol-4-ylmethyl)amino]phenyl]-3-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile (PubChem CID 122515990) has the molecular formula C₃₂H₂₅ClFN₇ and a molecular weight of 562.05 g/mol. Its IUPAC name is (Z)-2-[3-[bis(1H-pyrazol-4-ylmethyl)amino]phenyl]-3-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[3-[bis(1H-pyrazol-4-ylmethyl)amino]phenyl]-3-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile
• PubChem CID: 122515990
• Molecular Formula: C₃₂H₂₅ClFN₇
• Molecular Weight: 562.05 g/mol
• Exact Mass: 561.18
• IUPAC Name: (Z)-2-[3-[bis(1H-pyrazol-4-ylmethyl)amino]phenyl]-3-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc12)c1cccc(N(Cc2cn[nH]c2)Cc2cn[nH]c2)c1
• InChI: InChI=1S/C32H25ClFN7/c33-28-6-9-31-27(21-41(32(31)12-28)18-22-4-7-29(34)8-5-22)10-26(13-35)25-2-1-3-30(11-25)40(19-23-14-36-37-15-23)20-24-16-38-39-17-24/h1-12,14-17,21H,18-20H2,(H,36,37)(H,38,39)/b26-10+
• InChIKey: OIRQBCAGTAWLGV-NSKAYECMSA-N
• XLogP: 7.20
• TPSA: 89.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.05
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[3-[bis(1H-pyrazol-4-ylmethyl)amino]phenyl]-3-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile?

The IUPAC name of (Z)-2-[3-[bis(1H-pyrazol-4-ylmethyl)amino]phenyl]-3-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile (CID 122515990) is (Z)-2-[3-[bis(1H-pyrazol-4-ylmethyl)amino]phenyl]-3-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile.

What is the SMILES notation for (Z)-2-[3-[bis(1H-pyrazol-4-ylmethyl)amino]phenyl]-3-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile?

The canonical SMILES for (Z)-2-[3-[bis(1H-pyrazol-4-ylmethyl)amino]phenyl]-3-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile is N#C/C(=C\c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc12)c1cccc(N(Cc2cn[nH]c2)Cc2cn[nH]c2)c1.

What is the InChIKey of (Z)-2-[3-[bis(1H-pyrazol-4-ylmethyl)amino]phenyl]-3-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile?

The InChIKey is OIRQBCAGTAWLGV-NSKAYECMSA-N. The full InChI is InChI=1S/C32H25ClFN7/c33-28-6-9-31-27(21-41(32(31)12-28)18-22-4-7-29(34)8-5-22)10-26(13-35)25-2-1-3-30(11-25)40(19-23-14-36-37-15-23)20-24-16-38-39-17-24/h1-12,14-17,21H,18-20H2,(H,36,37)(H,38,39)/b26-10+.

What are the key properties of (Z)-2-[3-[bis(1H-pyrazol-4-ylmethyl)amino]phenyl]-3-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile?

(Z)-2-[3-[bis(1H-pyrazol-4-ylmethyl)amino]phenyl]-3-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile has a molecular weight of 562.05 g/mol, XLogP of 7.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[3-[bis(1H-pyrazol-4-ylmethyl)amino]phenyl]-3-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 122515990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122515990 — identifiers, structure, computed properties (public domain)

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