N-[[2-chloro-4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]phenyl]methyl]-N-(pyridine-4-carbonyl)pyridine-4-carboxamide

C35H26Cl2FN7O4 — CID 136651363

About N-[[2-chloro-4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]phenyl]methyl]-N-(pyridine-4-carbonyl)pyridine-4-carboxamide

N-[[2-chloro-4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]phenyl]methyl]-N-(pyridine-4-carbonyl)pyridine-4-carboxamide (PubChem CID 136651363) has the molecular formula C35H26Cl2FN7O4 and a molecular weight of 698.54 g/mol. Its IUPAC name is N-[[2-chloro-4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]phenyl]methyl]-N-(pyridine-4-carbonyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[2-chloro-4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]phenyl]methyl]-N-(pyridine-4-carbonyl)pyridine-4-carboxamide
• PubChem CID: 136651363
• Molecular Formula: C35H26Cl2FN7O4
• Molecular Weight: 698.54 g/mol
• Exact Mass: 697.14
• IUPAC Name: N-[[2-chloro-4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]phenyl]methyl]-N-(pyridine-4-carbonyl)pyridine-4-carboxamide
• SMILES: O=C(NC(CO)c1ccc(F)c(Cl)c1)c1cc(-c2[nH]ncc2-c2ccc(CN(C(=O)c3ccncc3)C(=O)c3ccncc3)c(Cl)c2)c[nH]1
• InChI: InChI=1S/C35H26Cl2FN7O4/c36-27-13-22(1-2-24(27)18-45(34(48)20-5-9-39-10-6-20)35(49)21-7-11-40-12-8-21)26-17-42-44-32(26)25-15-30(41-16-25)33(47)43-31(19-46)23-3-4-29(38)28(37)14-23/h1-17,31,41,46H,18-19H2,(H,42,44)(H,43,47)
• InChIKey: FXQQFEVYKOJJJG-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 156.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.54
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]phenyl]methyl]-N-(pyridine-4-carbonyl)pyridine-4-carboxamide?

The IUPAC name of N-[[2-chloro-4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]phenyl]methyl]-N-(pyridine-4-carbonyl)pyridine-4-carboxamide (CID 136651363) is N-[[2-chloro-4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]phenyl]methyl]-N-(pyridine-4-carbonyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[[2-chloro-4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]phenyl]methyl]-N-(pyridine-4-carbonyl)pyridine-4-carboxamide?

The canonical SMILES for N-[[2-chloro-4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]phenyl]methyl]-N-(pyridine-4-carbonyl)pyridine-4-carboxamide is O=C(NC(CO)c1ccc(F)c(Cl)c1)c1cc(-c2[nH]ncc2-c2ccc(CN(C(=O)c3ccncc3)C(=O)c3ccncc3)c(Cl)c2)c[nH]1.

What is the InChIKey of N-[[2-chloro-4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]phenyl]methyl]-N-(pyridine-4-carbonyl)pyridine-4-carboxamide?

The InChIKey is FXQQFEVYKOJJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26Cl2FN7O4/c36-27-13-22(1-2-24(27)18-45(34(48)20-5-9-39-10-6-20)35(49)21-7-11-40-12-8-21)26-17-42-44-32(26)25-15-30(41-16-25)33(47)43-31(19-46)23-3-4-29(38)28(37)14-23/h1-17,31,41,46H,18-19H2,(H,42,44)(H,43,47).

What are the key properties of N-[[2-chloro-4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]phenyl]methyl]-N-(pyridine-4-carbonyl)pyridine-4-carboxamide?

N-[[2-chloro-4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]phenyl]methyl]-N-(pyridine-4-carbonyl)pyridine-4-carboxamide has a molecular weight of 698.54 g/mol, XLogP of 6.25, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]phenyl]methyl]-N-(pyridine-4-carbonyl)pyridine-4-carboxamide is sourced from PubChem (CID 136651363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).