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

C21H22FN9O — CID 89462033

IUPAC1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cnccn2)CC1
InChIInChI=1S/C21H22FN9O/c22-18-11-15(1-6-27-18)28-20-17(19(24)32)14-31(29-20)21(2-5-23)3-9-30(10-4-21)13-16-12-25-7-8-26-16/h1,6-8,11-12,14H,2-4,9-10,13H2,(H2,24,32)(H,27,28,29)
InChIKeyDSDUXIMOIRXJRX-UHFFFAOYSA-N
MW435.47 g/mol
LogP1.95
Rot. Bonds7

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

1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89462033) has the molecular formula C21H22FN9O and a molecular weight of 435.47 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID89462033
Molecular FormulaC21H22FN9O
Molecular Weight435.47 g/mol
Exact Mass435.19
IUPAC Name1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cnccn2)CC1
InChIInChI=1S/C21H22FN9O/c22-18-11-15(1-6-27-18)28-20-17(19(24)32)14-31(29-20)21(2-5-23)3-9-30(10-4-21)13-16-12-25-7-8-26-16/h1,6-8,11-12,14H,2-4,9-10,13H2,(H2,24,32)(H,27,28,29)
InChIKeyDSDUXIMOIRXJRX-UHFFFAOYSA-N
XLogP1.95
TPSA138.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 89462033) is 1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)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(Cc2cnccn2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is DSDUXIMOIRXJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN9O/c22-18-11-15(1-6-27-18)28-20-17(19(24)32)14-31(29-20)21(2-5-23)3-9-30(10-4-21)13-16-12-25-7-8-26-16/h1,6-8,11-12,14H,2-4,9-10,13H2,(H2,24,32)(H,27,28,29).
What are the key properties of 1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 435.47 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89462033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).