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

C23H24FN7O2 — CID 71534826

IUPAC1-[4-(cyanomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCOc1cncc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)c1
InChIInChI=1S/C23H24FN7O2/c1-33-19-12-18(13-27-14-19)30-10-7-23(6-9-25,8-11-30)31-15-20(21(26)32)22(29-31)28-17-4-2-16(24)3-5-17/h2-5,12-15H,6-8,10-11H2,1H3,(H2,26,32)(H,28,29)
InChIKeyJDPGEAIHZHIKLG-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.18
Rot. Bonds7

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

1-[4-(cyanomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71534826) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID71534826
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name1-[4-(cyanomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCOc1cncc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)c1
InChIInChI=1S/C23H24FN7O2/c1-33-19-12-18(13-27-14-19)30-10-7-23(6-9-25,8-11-30)31-15-20(21(26)32)22(29-31)28-17-4-2-16(24)3-5-17/h2-5,12-15H,6-8,10-11H2,1H3,(H2,26,32)(H,28,29)
InChIKeyJDPGEAIHZHIKLG-UHFFFAOYSA-N
XLogP3.18
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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1-[4-(Cyanomethyl)-1-[6-(difluoromethoxy)pyridin-3-yl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
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1-[4-(Cyanomethyl)-1-[5-(difluoromethoxy)pyridin-2-yl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
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1-[4-(Cyanomethyl)-1-(6-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71538761
2,2-Difluoroethyl 4-[4-carbamoyl-3-[(6-cyclobutyloxypyridin-3-yl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
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1-[4-(Cyanomethyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90331619
1-[4-(Cyanomethyl)-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90331684
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]amino]pyrazole-4-carboxamide
CID 90343450
US11344549, Example 149
CID 165112340
US11344549, Example 164
CID 165112341
US11344549, Example 217
CID 165112376

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71534826) is 1-[4-(cyanomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is COc1cncc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)c1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is JDPGEAIHZHIKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-33-19-12-18(13-27-14-19)30-10-7-23(6-9-25,8-11-30)31-15-20(21(26)32)22(29-31)28-17-4-2-16(24)3-5-17/h2-5,12-15H,6-8,10-11H2,1H3,(H2,26,32)(H,28,29).
What are the key properties of 1-[4-(cyanomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71534826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).