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

IUPACN-[[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
SMILESO=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
InChIInChI=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)
InChIKeyFXQQFEVYKOJJJG-UHFFFAOYSA-N
MW698.54 g/mol
LogP6.25
Rot. Bonds10

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 NameN-[[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 CID136651363
Molecular FormulaC35H26Cl2FN7O4
Molecular Weight698.54 g/mol
Exact Mass697.14
IUPAC NameN-[[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
SMILESO=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
InChIInChI=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)
InChIKeyFXQQFEVYKOJJJG-UHFFFAOYSA-N
XLogP6.25
TPSA156.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.54
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).