1-[4-(cyanomethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

C23H23F2N7O — CID 90331688

IUPAC1-[4-(cyanomethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C23H23F2N7O/c24-17-3-1-2-16(12-17)14-31-10-6-23(5-8-26,7-11-31)32-15-19(21(27)33)22(30-32)29-18-4-9-28-20(25)13-18/h1-4,9,12-13,15H,5-7,10-11,14H2,(H2,27,33)(H,28,29,30)
InChIKeyMLFBAWATHWIRTN-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.30
Rot. Bonds7

About 1-[4-(cyanomethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 90331688) has the molecular formula C23H23F2N7O and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID90331688
Molecular FormulaC23H23F2N7O
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name1-[4-(cyanomethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C23H23F2N7O/c24-17-3-1-2-16(12-17)14-31-10-6-23(5-8-26,7-11-31)32-15-19(21(27)33)22(30-32)29-18-4-9-28-20(25)13-18/h1-4,9,12-13,15H,5-7,10-11,14H2,(H2,27,33)(H,28,29,30)
InChIKeyMLFBAWATHWIRTN-UHFFFAOYSA-N
XLogP3.30
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 90331688) is 1-[4-(cyanomethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is MLFBAWATHWIRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O/c24-17-3-1-2-16(12-17)14-31-10-6-23(5-8-26,7-11-31)32-15-19(21(27)33)22(30-32)29-18-4-9-28-20(25)13-18/h1-4,9,12-13,15H,5-7,10-11,14H2,(H2,27,33)(H,28,29,30).
What are the key properties of 1-[4-(cyanomethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 90331688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).