N-(2-fluorophenyl)-1-[4-[5-[(2-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide

C34H28F2N8O2 — CID 175497575

IUPACN-(2-fluorophenyl)-1-[4-[5-[(2-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
SMILESO=C(Nc1ccccc1F)c1cc(-c2ccncc2)nn1CCCCn1nc(-c2ccncc2)cc1C(=O)Nc1ccccc1F
InChIInChI=1S/C34H28F2N8O2/c35-25-7-1-3-9-27(25)39-33(45)31-21-29(23-11-15-37-16-12-23)41-43(31)19-5-6-20-44-32(22-30(42-44)24-13-17-38-18-14-24)34(46)40-28-10-4-2-8-26(28)36/h1-4,7-18,21-22H,5-6,19-20H2,(H,39,45)(H,40,46)
InChIKeyIJQTZAZBOZLEKO-UHFFFAOYSA-N
MW618.65 g/mol
LogP6.47
Rot. Bonds11

About N-(2-fluorophenyl)-1-[4-[5-[(2-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide

N-(2-fluorophenyl)-1-[4-[5-[(2-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide (PubChem CID 175497575) has the molecular formula C34H28F2N8O2 and a molecular weight of 618.65 g/mol. Its IUPAC name is N-(2-fluorophenyl)-1-[4-[5-[(2-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-1-[4-[5-[(2-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
PubChem CID175497575
Molecular FormulaC34H28F2N8O2
Molecular Weight618.65 g/mol
Exact Mass618.23
IUPAC NameN-(2-fluorophenyl)-1-[4-[5-[(2-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
SMILESO=C(Nc1ccccc1F)c1cc(-c2ccncc2)nn1CCCCn1nc(-c2ccncc2)cc1C(=O)Nc1ccccc1F
InChIInChI=1S/C34H28F2N8O2/c35-25-7-1-3-9-27(25)39-33(45)31-21-29(23-11-15-37-16-12-23)41-43(31)19-5-6-20-44-32(22-30(42-44)24-13-17-38-18-14-24)34(46)40-28-10-4-2-8-26(28)36/h1-4,7-18,21-22H,5-6,19-20H2,(H,39,45)(H,40,46)
InChIKeyIJQTZAZBOZLEKO-UHFFFAOYSA-N
XLogP6.47
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.65
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-1-[4-[5-[(4-chlorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
CID 175497561
N-(3-methylphenyl)-1-[4-[5-[(3-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
CID 175497589
N-(3-cyanophenyl)-1-[4-[5-[(3-cyanophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
CID 175497566
N-(3-nitrophenyl)-1-[4-[5-[(3-nitrophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
CID 175497568
N-(2-fluorophenyl)-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 42758735
N-(2-fluorophenyl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanamide
CID 121101246
N-(2-fluorophenyl)-2-(5-methyl-3-oxo-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 53156717
N-(2-fluorophenyl)-1-(4-methoxyphenyl)-3-phenylpyrazole-5-carboxamide
CID 42754604
2-fluoro-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)benzamide
CID 134796816
3-N-(2-fluorophenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055208
1-ethyl-3-pyridin-4-ylpyrazole-5-carboxylic acid
CID 82376222
N-(2-fluorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285304

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-1-[4-[5-[(2-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-1-[4-[5-[(2-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide (CID 175497575) is N-(2-fluorophenyl)-1-[4-[5-[(2-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-1-[4-[5-[(2-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-1-[4-[5-[(2-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide is O=C(Nc1ccccc1F)c1cc(-c2ccncc2)nn1CCCCn1nc(-c2ccncc2)cc1C(=O)Nc1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-1-[4-[5-[(2-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
The InChIKey is IJQTZAZBOZLEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N8O2/c35-25-7-1-3-9-27(25)39-33(45)31-21-29(23-11-15-37-16-12-23)41-43(31)19-5-6-20-44-32(22-30(42-44)24-13-17-38-18-14-24)34(46)40-28-10-4-2-8-26(28)36/h1-4,7-18,21-22H,5-6,19-20H2,(H,39,45)(H,40,46).
What are the key properties of N-(2-fluorophenyl)-1-[4-[5-[(2-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
N-(2-fluorophenyl)-1-[4-[5-[(2-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide has a molecular weight of 618.65 g/mol, XLogP of 6.47, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-1-[4-[5-[(2-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide is sourced from PubChem (CID 175497575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).