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

C34H28F2N8O2 — CID 175532135

IUPACN-(3-fluorophenyl)-1-[4-[5-[(3-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1cc(-c2ccncc2)nn1CCCCn1nc(-c2ccncc2)cc1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C34H28F2N8O2/c35-25-5-3-7-27(19-25)39-33(45)31-21-29(23-9-13-37-14-10-23)41-43(31)17-1-2-18-44-32(22-30(42-44)24-11-15-38-16-12-24)34(46)40-28-8-4-6-26(36)20-28/h3-16,19-22H,1-2,17-18H2,(H,39,45)(H,40,46)
InChIKeyXRCFAYQBNXYMTF-UHFFFAOYSA-N
MW618.65 g/mol
LogP6.47
Rot. Bonds11

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

N-(3-fluorophenyl)-1-[4-[5-[(3-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide (PubChem CID 175532135) has the molecular formula C34H28F2N8O2 and a molecular weight of 618.65 g/mol. Its IUPAC name is N-(3-fluorophenyl)-1-[4-[5-[(3-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-1-[4-[5-[(3-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
PubChem CID175532135
Molecular FormulaC34H28F2N8O2
Molecular Weight618.65 g/mol
Exact Mass618.23
IUPAC NameN-(3-fluorophenyl)-1-[4-[5-[(3-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1cc(-c2ccncc2)nn1CCCCn1nc(-c2ccncc2)cc1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C34H28F2N8O2/c35-25-5-3-7-27(19-25)39-33(45)31-21-29(23-9-13-37-14-10-23)41-43(31)17-1-2-18-44-32(22-30(42-44)24-11-15-38-16-12-24)34(46)40-28-8-4-6-26(36)20-28/h3-16,19-22H,1-2,17-18H2,(H,39,45)(H,40,46)
InChIKeyXRCFAYQBNXYMTF-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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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-1-[4-[5-[(3-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-1-[4-[5-[(3-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide (CID 175532135) is N-(3-fluorophenyl)-1-[4-[5-[(3-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-1-[4-[5-[(3-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-1-[4-[5-[(3-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide is O=C(Nc1cccc(F)c1)c1cc(-c2ccncc2)nn1CCCCn1nc(-c2ccncc2)cc1C(=O)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-1-[4-[5-[(3-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
The InChIKey is XRCFAYQBNXYMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N8O2/c35-25-5-3-7-27(19-25)39-33(45)31-21-29(23-9-13-37-14-10-23)41-43(31)17-1-2-18-44-32(22-30(42-44)24-11-15-38-16-12-24)34(46)40-28-8-4-6-26(36)20-28/h3-16,19-22H,1-2,17-18H2,(H,39,45)(H,40,46).
What are the key properties of N-(3-fluorophenyl)-1-[4-[5-[(3-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
N-(3-fluorophenyl)-1-[4-[5-[(3-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-(3-fluorophenyl)-1-[4-[5-[(3-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide is sourced from PubChem (CID 175532135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).