1-[4-(cyanomethyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C25H28FN7O2 — CID 71537365

IUPAC1-[4-(cyanomethyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCC(C)(O)c1cccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)n1
InChIInChI=1S/C25H28FN7O2/c1-24(2,35)20-4-3-5-21(30-20)32-14-11-25(10-13-27,12-15-32)33-16-19(22(28)34)23(31-33)29-18-8-6-17(26)7-9-18/h3-9,16,35H,10-12,14-15H2,1-2H3,(H2,28,34)(H,29,31)
InChIKeyXXBNHOOSOFZSEN-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.40
Rot. Bonds7

About 1-[4-(cyanomethyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71537365) has the molecular formula C25H28FN7O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID71537365
Molecular FormulaC25H28FN7O2
Molecular Weight477.54 g/mol
Exact Mass477.23
IUPAC Name1-[4-(cyanomethyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCC(C)(O)c1cccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)n1
InChIInChI=1S/C25H28FN7O2/c1-24(2,35)20-4-3-5-21(30-20)32-14-11-25(10-13-27,12-15-32)33-16-19(22(28)34)23(31-33)29-18-8-6-17(26)7-9-18/h3-9,16,35H,10-12,14-15H2,1-2H3,(H2,28,34)(H,29,31)
InChIKeyXXBNHOOSOFZSEN-UHFFFAOYSA-N
XLogP3.40
TPSA133.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71537365) is 1-[4-(cyanomethyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is CC(C)(O)c1cccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)n1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is XXBNHOOSOFZSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O2/c1-24(2,35)20-4-3-5-21(30-20)32-14-11-25(10-13-27,12-15-32)33-16-19(22(28)34)23(31-33)29-18-8-6-17(26)7-9-18/h3-9,16,35H,10-12,14-15H2,1-2H3,(H2,28,34)(H,29,31).
What are the key properties of 1-[4-(cyanomethyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71537365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).