N-(4-chlorophenyl)-2-[5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]acetamide

C28H24ClFN6O2 — CID 138594941

IUPACN-(4-chlorophenyl)-2-[5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]acetamide
SMILESCc1cccc(-n2nc(CC(=O)Nc3ccc(Cl)cc3)cc2-c2ccc(F)c(-c3cnn(CCO)c3)c2)n1
InChIInChI=1S/C28H24ClFN6O2/c1-18-3-2-4-27(32-18)36-26(14-23(34-36)15-28(38)33-22-8-6-21(29)7-9-22)19-5-10-25(30)24(13-19)20-16-31-35(17-20)11-12-37/h2-10,13-14,16-17,37H,11-12,15H2,1H3,(H,33,38)
InChIKeyYXHGJBCVJDVLRH-UHFFFAOYSA-N
MW530.99 g/mol
LogP5.07
Rot. Bonds8

About N-(4-chlorophenyl)-2-[5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]acetamide

N-(4-chlorophenyl)-2-[5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]acetamide (PubChem CID 138594941) has the molecular formula C28H24ClFN6O2 and a molecular weight of 530.99 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]acetamide
PubChem CID138594941
Molecular FormulaC28H24ClFN6O2
Molecular Weight530.99 g/mol
Exact Mass530.16
IUPAC NameN-(4-chlorophenyl)-2-[5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]acetamide
SMILESCc1cccc(-n2nc(CC(=O)Nc3ccc(Cl)cc3)cc2-c2ccc(F)c(-c3cnn(CCO)c3)c2)n1
InChIInChI=1S/C28H24ClFN6O2/c1-18-3-2-4-27(32-18)36-26(14-23(34-36)15-28(38)33-22-8-6-21(29)7-9-22)19-5-10-25(30)24(13-19)20-16-31-35(17-20)11-12-37/h2-10,13-14,16-17,37H,11-12,15H2,1H3,(H,33,38)
InChIKeyYXHGJBCVJDVLRH-UHFFFAOYSA-N
XLogP5.07
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.99
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]acetamide (CID 138594941) is N-(4-chlorophenyl)-2-[5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]acetamide is Cc1cccc(-n2nc(CC(=O)Nc3ccc(Cl)cc3)cc2-c2ccc(F)c(-c3cnn(CCO)c3)c2)n1.
What is the InChIKey of N-(4-chlorophenyl)-2-[5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]acetamide?
The InChIKey is YXHGJBCVJDVLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN6O2/c1-18-3-2-4-27(32-18)36-26(14-23(34-36)15-28(38)33-22-8-6-21(29)7-9-22)19-5-10-25(30)24(13-19)20-16-31-35(17-20)11-12-37/h2-10,13-14,16-17,37H,11-12,15H2,1H3,(H,33,38).
What are the key properties of N-(4-chlorophenyl)-2-[5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]acetamide?
N-(4-chlorophenyl)-2-[5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]acetamide has a molecular weight of 530.99 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 138594941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).