4-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-(3-fluorophenyl)methyl]pyrazol-4-yl]-N-cyclopropylbenzamide

C32H24ClFN8O — CID 170421141

IUPAC4-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-(3-fluorophenyl)methyl]pyrazol-4-yl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnn(C(c3cccc(F)c3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)cc1
InChIInChI=1S/C32H24ClFN8O/c33-25-9-13-30(42-19-36-39-40-42)28(15-25)23-8-12-29(35-16-23)31(22-2-1-3-26(34)14-22)41-18-24(17-37-41)20-4-6-21(7-5-20)32(43)38-27-10-11-27/h1-9,12-19,27,31H,10-11H2,(H,38,43)
InChIKeyFHWFHWOSGWEAGJ-UHFFFAOYSA-N
MW591.05 g/mol
LogP5.91
Rot. Bonds8

About 4-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-(3-fluorophenyl)methyl]pyrazol-4-yl]-N-cyclopropylbenzamide

4-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-(3-fluorophenyl)methyl]pyrazol-4-yl]-N-cyclopropylbenzamide (PubChem CID 170421141) has the molecular formula C32H24ClFN8O and a molecular weight of 591.05 g/mol. Its IUPAC name is 4-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-(3-fluorophenyl)methyl]pyrazol-4-yl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-(3-fluorophenyl)methyl]pyrazol-4-yl]-N-cyclopropylbenzamide
PubChem CID170421141
Molecular FormulaC32H24ClFN8O
Molecular Weight591.05 g/mol
Exact Mass590.17
IUPAC Name4-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-(3-fluorophenyl)methyl]pyrazol-4-yl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnn(C(c3cccc(F)c3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)cc1
InChIInChI=1S/C32H24ClFN8O/c33-25-9-13-30(42-19-36-39-40-42)28(15-25)23-8-12-29(35-16-23)31(22-2-1-3-26(34)14-22)41-18-24(17-37-41)20-4-6-21(7-5-20)32(43)38-27-10-11-27/h1-9,12-19,27,31H,10-11H2,(H,38,43)
InChIKeyFHWFHWOSGWEAGJ-UHFFFAOYSA-N
XLogP5.91
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.05
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-(3-fluorophenyl)methyl]pyrazol-4-yl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-(3-fluorophenyl)methyl]pyrazol-4-yl]-N-cyclopropylbenzamide (CID 170421141) is 4-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-(3-fluorophenyl)methyl]pyrazol-4-yl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-(3-fluorophenyl)methyl]pyrazol-4-yl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-(3-fluorophenyl)methyl]pyrazol-4-yl]-N-cyclopropylbenzamide is O=C(NC1CC1)c1ccc(-c2cnn(C(c3cccc(F)c3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)cc1.
What is the InChIKey of 4-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-(3-fluorophenyl)methyl]pyrazol-4-yl]-N-cyclopropylbenzamide?
The InChIKey is FHWFHWOSGWEAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClFN8O/c33-25-9-13-30(42-19-36-39-40-42)28(15-25)23-8-12-29(35-16-23)31(22-2-1-3-26(34)14-22)41-18-24(17-37-41)20-4-6-21(7-5-20)32(43)38-27-10-11-27/h1-9,12-19,27,31H,10-11H2,(H,38,43).
What are the key properties of 4-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-(3-fluorophenyl)methyl]pyrazol-4-yl]-N-cyclopropylbenzamide?
4-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-(3-fluorophenyl)methyl]pyrazol-4-yl]-N-cyclopropylbenzamide has a molecular weight of 591.05 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-(3-fluorophenyl)methyl]pyrazol-4-yl]-N-cyclopropylbenzamide is sourced from PubChem (CID 170421141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).