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

C22H21F2N7O — CID 71535410

IUPAC1-[4-(cyanomethyl)-1-(4-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cc(F)ccn2)CC1
InChIInChI=1S/C22H21F2N7O/c23-15-1-3-17(4-2-15)28-21-18(20(26)32)14-31(29-21)22(6-9-25)7-11-30(12-8-22)19-13-16(24)5-10-27-19/h1-5,10,13-14H,6-8,11-12H2,(H2,26,32)(H,28,29)
InChIKeyDGXVVQNDCIKOFT-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.31
Rot. Bonds6

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

1-[4-(cyanomethyl)-1-(4-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71535410) has the molecular formula C22H21F2N7O and a molecular weight of 437.45 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(4-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(4-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID71535410
Molecular FormulaC22H21F2N7O
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name1-[4-(cyanomethyl)-1-(4-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cc(F)ccn2)CC1
InChIInChI=1S/C22H21F2N7O/c23-15-1-3-17(4-2-15)28-21-18(20(26)32)14-31(29-21)22(6-9-25)7-11-30(12-8-22)19-13-16(24)5-10-27-19/h1-5,10,13-14H,6-8,11-12H2,(H2,26,32)(H,28,29)
InChIKeyDGXVVQNDCIKOFT-UHFFFAOYSA-N
XLogP3.31
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(4-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(4-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71535410) is 1-[4-(cyanomethyl)-1-(4-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(4-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(4-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cc(F)ccn2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(4-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is DGXVVQNDCIKOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O/c23-15-1-3-17(4-2-15)28-21-18(20(26)32)14-31(29-21)22(6-9-25)7-11-30(12-8-22)19-13-16(24)5-10-27-19/h1-5,10,13-14H,6-8,11-12H2,(H2,26,32)(H,28,29).
What are the key properties of 1-[4-(cyanomethyl)-1-(4-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(4-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(4-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71535410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).