(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

IUPAC(Z)-2-[3-[bis(1H-pyrazol-4-ylmethyl)amino]phenyl]-3-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc12)c1cccc(N(Cc2cn[nH]c2)Cc2cn[nH]c2)c1
InChIInChI=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+
InChIKeyOIRQBCAGTAWLGV-NSKAYECMSA-N
MW562.05 g/mol
LogP7.20
Rot. Bonds9

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 CID122515990
Molecular FormulaC32H25ClFN7
Molecular Weight562.05 g/mol
Exact Mass561.18
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
SMILESN#C/C(=C\c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc12)c1cccc(N(Cc2cn[nH]c2)Cc2cn[nH]c2)c1
InChIInChI=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+
InChIKeyOIRQBCAGTAWLGV-NSKAYECMSA-N
XLogP7.20
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.05
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).