N-[4-(cyanomethyl)-1-(2-fluoro-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide

C22H21F2N7O — CID 123185441

IUPACN-[4-(cyanomethyl)-1-(2-fluoro-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide
SMILESN#CCC1(NC(=O)c2cn[nH]c2Nc2ccc(F)cc2)CCN(c2cccnc2F)CC1
InChIInChI=1S/C22H21F2N7O/c23-15-3-5-16(6-4-15)28-20-17(14-27-30-20)21(32)29-22(7-10-25)8-12-31(13-9-22)18-2-1-11-26-19(18)24/h1-6,11,14H,7-9,12-13H2,(H,29,32)(H2,27,28,30)
InChIKeyOKSGQUYDQDZIQS-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.51
Rot. Bonds6

About N-[4-(cyanomethyl)-1-(2-fluoro-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide

N-[4-(cyanomethyl)-1-(2-fluoro-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide (PubChem CID 123185441) has the molecular formula C22H21F2N7O and a molecular weight of 437.45 g/mol. Its IUPAC name is N-[4-(cyanomethyl)-1-(2-fluoro-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)-1-(2-fluoro-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide
PubChem CID123185441
Molecular FormulaC22H21F2N7O
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC NameN-[4-(cyanomethyl)-1-(2-fluoro-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide
SMILESN#CCC1(NC(=O)c2cn[nH]c2Nc2ccc(F)cc2)CCN(c2cccnc2F)CC1
InChIInChI=1S/C22H21F2N7O/c23-15-3-5-16(6-4-15)28-20-17(14-27-30-20)21(32)29-22(7-10-25)8-12-31(13-9-22)18-2-1-11-26-19(18)24/h1-6,11,14H,7-9,12-13H2,(H,29,32)(H2,27,28,30)
InChIKeyOKSGQUYDQDZIQS-UHFFFAOYSA-N
XLogP3.51
TPSA109.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[4-(cyanomethyl)-1-(2-fluoro-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[4-(cyanomethyl)-1-(2-fluoro-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide (CID 123185441) is N-[4-(cyanomethyl)-1-(2-fluoro-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(cyanomethyl)-1-(2-fluoro-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(cyanomethyl)-1-(2-fluoro-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide is N#CCC1(NC(=O)c2cn[nH]c2Nc2ccc(F)cc2)CCN(c2cccnc2F)CC1.
What is the InChIKey of N-[4-(cyanomethyl)-1-(2-fluoro-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide?
The InChIKey is OKSGQUYDQDZIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O/c23-15-3-5-16(6-4-15)28-20-17(14-27-30-20)21(32)29-22(7-10-25)8-12-31(13-9-22)18-2-1-11-26-19(18)24/h1-6,11,14H,7-9,12-13H2,(H,29,32)(H2,27,28,30).
What are the key properties of N-[4-(cyanomethyl)-1-(2-fluoro-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide?
N-[4-(cyanomethyl)-1-(2-fluoro-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)-1-(2-fluoro-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 123185441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).