4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-(4-methoxyphenyl)ethyl]pyrazol-4-yl]-N-cyclopropylbenzamide

C34H28ClFN8O2 — CID 170421166

IUPAC4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-(4-methoxyphenyl)ethyl]pyrazol-4-yl]-N-cyclopropylbenzamide
SMILESCOc1ccc(CC(c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)cn2)n2cc(-c3ccc(C(=O)NC4CC4)cc3)cn2)cc1
InChIInChI=1S/C34H28ClFN8O2/c1-46-27-11-2-21(3-12-27)16-31(43-19-25(18-39-43)22-4-6-23(7-5-22)34(45)40-26-9-10-26)29-14-8-24(17-37-29)32-30(44-20-38-41-42-44)15-13-28(35)33(32)36/h2-8,11-15,17-20,26,31H,9-10,16H2,1H3,(H,40,45)
InChIKeyQOINDFUSRGWENI-UHFFFAOYSA-N
MW635.10 g/mol
LogP6.11
Rot. Bonds10

About 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-(4-methoxyphenyl)ethyl]pyrazol-4-yl]-N-cyclopropylbenzamide

4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-(4-methoxyphenyl)ethyl]pyrazol-4-yl]-N-cyclopropylbenzamide (PubChem CID 170421166) has the molecular formula C34H28ClFN8O2 and a molecular weight of 635.10 g/mol. Its IUPAC name is 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-(4-methoxyphenyl)ethyl]pyrazol-4-yl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-(4-methoxyphenyl)ethyl]pyrazol-4-yl]-N-cyclopropylbenzamide
PubChem CID170421166
Molecular FormulaC34H28ClFN8O2
Molecular Weight635.10 g/mol
Exact Mass634.20
IUPAC Name4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-(4-methoxyphenyl)ethyl]pyrazol-4-yl]-N-cyclopropylbenzamide
SMILESCOc1ccc(CC(c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)cn2)n2cc(-c3ccc(C(=O)NC4CC4)cc3)cn2)cc1
InChIInChI=1S/C34H28ClFN8O2/c1-46-27-11-2-21(3-12-27)16-31(43-19-25(18-39-43)22-4-6-23(7-5-22)34(45)40-26-9-10-26)29-14-8-24(17-37-29)32-30(44-20-38-41-42-44)15-13-28(35)33(32)36/h2-8,11-15,17-20,26,31H,9-10,16H2,1H3,(H,40,45)
InChIKeyQOINDFUSRGWENI-UHFFFAOYSA-N
XLogP6.11
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.10
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-(4-methoxyphenyl)ethyl]pyrazol-4-yl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-(4-methoxyphenyl)ethyl]pyrazol-4-yl]-N-cyclopropylbenzamide (CID 170421166) is 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-(4-methoxyphenyl)ethyl]pyrazol-4-yl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-(4-methoxyphenyl)ethyl]pyrazol-4-yl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-(4-methoxyphenyl)ethyl]pyrazol-4-yl]-N-cyclopropylbenzamide is COc1ccc(CC(c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)cn2)n2cc(-c3ccc(C(=O)NC4CC4)cc3)cn2)cc1.
What is the InChIKey of 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-(4-methoxyphenyl)ethyl]pyrazol-4-yl]-N-cyclopropylbenzamide?
The InChIKey is QOINDFUSRGWENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClFN8O2/c1-46-27-11-2-21(3-12-27)16-31(43-19-25(18-39-43)22-4-6-23(7-5-22)34(45)40-26-9-10-26)29-14-8-24(17-37-29)32-30(44-20-38-41-42-44)15-13-28(35)33(32)36/h2-8,11-15,17-20,26,31H,9-10,16H2,1H3,(H,40,45).
What are the key properties of 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-(4-methoxyphenyl)ethyl]pyrazol-4-yl]-N-cyclopropylbenzamide?
4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-(4-methoxyphenyl)ethyl]pyrazol-4-yl]-N-cyclopropylbenzamide has a molecular weight of 635.10 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-(4-methoxyphenyl)ethyl]pyrazol-4-yl]-N-cyclopropylbenzamide is sourced from PubChem (CID 170421166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).