N-[4-(cyanomethyl)-1-(2-methoxyphenyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide

C24H25FN6O2 — CID 123859837

IUPACN-[4-(cyanomethyl)-1-(2-methoxyphenyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide
SMILESCOc1ccccc1N1CCC(CC#N)(NC(=O)c2cn[nH]c2Nc2ccc(F)cc2)CC1
InChIInChI=1S/C24H25FN6O2/c1-33-21-5-3-2-4-20(21)31-14-11-24(10-13-26,12-15-31)29-23(32)19-16-27-30-22(19)28-18-8-6-17(25)7-9-18/h2-9,16H,10-12,14-15H2,1H3,(H,29,32)(H2,27,28,30)
InChIKeyIUSYABUTEZAGCL-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.98
Rot. Bonds7

About N-[4-(cyanomethyl)-1-(2-methoxyphenyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide

N-[4-(cyanomethyl)-1-(2-methoxyphenyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide (PubChem CID 123859837) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[4-(cyanomethyl)-1-(2-methoxyphenyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)-1-(2-methoxyphenyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide
PubChem CID123859837
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC NameN-[4-(cyanomethyl)-1-(2-methoxyphenyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide
SMILESCOc1ccccc1N1CCC(CC#N)(NC(=O)c2cn[nH]c2Nc2ccc(F)cc2)CC1
InChIInChI=1S/C24H25FN6O2/c1-33-21-5-3-2-4-20(21)31-14-11-24(10-13-26,12-15-31)29-23(32)19-16-27-30-22(19)28-18-8-6-17(25)7-9-18/h2-9,16H,10-12,14-15H2,1H3,(H,29,32)(H2,27,28,30)
InChIKeyIUSYABUTEZAGCL-UHFFFAOYSA-N
XLogP3.98
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(cyanomethyl)-1-(2-fluoro-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide
CID 123185441
5-anilino-N-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide
CID 123791763
(2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 52903066
5-[[2-(4-fluorophenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide
CID 42752794
N-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylisoquinoline-4-carboxamide
CID 22334009
4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile
CID 109029510
1-(4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone chloride
CID 53351715
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indazol-6-amine
CID 56597366
N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108530710
5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 42762459
N-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide
CID 122174425
4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9335318

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)-1-(2-methoxyphenyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[4-(cyanomethyl)-1-(2-methoxyphenyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide (CID 123859837) is N-[4-(cyanomethyl)-1-(2-methoxyphenyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(cyanomethyl)-1-(2-methoxyphenyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(cyanomethyl)-1-(2-methoxyphenyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide is COc1ccccc1N1CCC(CC#N)(NC(=O)c2cn[nH]c2Nc2ccc(F)cc2)CC1.
What is the InChIKey of N-[4-(cyanomethyl)-1-(2-methoxyphenyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide?
The InChIKey is IUSYABUTEZAGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-33-21-5-3-2-4-20(21)31-14-11-24(10-13-26,12-15-31)29-23(32)19-16-27-30-22(19)28-18-8-6-17(25)7-9-18/h2-9,16H,10-12,14-15H2,1H3,(H,29,32)(H2,27,28,30).
What are the key properties of N-[4-(cyanomethyl)-1-(2-methoxyphenyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide?
N-[4-(cyanomethyl)-1-(2-methoxyphenyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)-1-(2-methoxyphenyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 123859837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).