1-[4-(cyanomethyl)-1-(4-methylpyrimidin-5-yl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C22H23FN8O — CID 71538487

IUPAC1-[4-(cyanomethyl)-1-(4-methylpyrimidin-5-yl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCc1ncncc1N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C22H23FN8O/c1-15-19(12-26-14-27-15)30-10-7-22(6-9-24,8-11-30)31-13-18(20(25)32)21(29-31)28-17-4-2-16(23)3-5-17/h2-5,12-14H,6-8,10-11H2,1H3,(H2,25,32)(H,28,29)
InChIKeyJGUBTMHRLLTYFX-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.87
Rot. Bonds6

About 1-[4-(cyanomethyl)-1-(4-methylpyrimidin-5-yl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-(4-methylpyrimidin-5-yl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71538487) has the molecular formula C22H23FN8O and a molecular weight of 434.48 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(4-methylpyrimidin-5-yl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(4-methylpyrimidin-5-yl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID71538487
Molecular FormulaC22H23FN8O
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name1-[4-(cyanomethyl)-1-(4-methylpyrimidin-5-yl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCc1ncncc1N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C22H23FN8O/c1-15-19(12-26-14-27-15)30-10-7-22(6-9-24,8-11-30)31-13-18(20(25)32)21(29-31)28-17-4-2-16(23)3-5-17/h2-5,12-14H,6-8,10-11H2,1H3,(H2,25,32)(H,28,29)
InChIKeyJGUBTMHRLLTYFX-UHFFFAOYSA-N
XLogP2.87
TPSA125.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(4-methylpyrimidin-5-yl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(4-methylpyrimidin-5-yl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71538487) is 1-[4-(cyanomethyl)-1-(4-methylpyrimidin-5-yl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(4-methylpyrimidin-5-yl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(4-methylpyrimidin-5-yl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is Cc1ncncc1N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(4-methylpyrimidin-5-yl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is JGUBTMHRLLTYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O/c1-15-19(12-26-14-27-15)30-10-7-22(6-9-24,8-11-30)31-13-18(20(25)32)21(29-31)28-17-4-2-16(23)3-5-17/h2-5,12-14H,6-8,10-11H2,1H3,(H2,25,32)(H,28,29).
What are the key properties of 1-[4-(cyanomethyl)-1-(4-methylpyrimidin-5-yl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(4-methylpyrimidin-5-yl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(4-methylpyrimidin-5-yl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71538487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).