1-[(4R)-4-cyano-1-(1,3-oxazol-2-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C20H20FN7O2 — CID 89470727

IUPAC1-[(4R)-4-cyano-1-(1,3-oxazol-2-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCN(Cc2ncco2)CC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H20FN7O2/c21-14-1-3-15(4-2-14)25-20-16(19(23)29)10-28(26-20)17-11-27(7-5-13(17)9-22)12-18-24-6-8-30-18/h1-4,6,8,10,13,17H,5,7,11-12H2,(H2,23,29)(H,25,26)/t13-,17?/m0/s1
InChIKeyIZQSWUREBDSHCJ-CWQZNGJJSA-N
MW409.43 g/mol
LogP2.44
Rot. Bonds6

About 1-[(4R)-4-cyano-1-(1,3-oxazol-2-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[(4R)-4-cyano-1-(1,3-oxazol-2-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 89470727) has the molecular formula C20H20FN7O2 and a molecular weight of 409.43 g/mol. Its IUPAC name is 1-[(4R)-4-cyano-1-(1,3-oxazol-2-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4R)-4-cyano-1-(1,3-oxazol-2-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID89470727
Molecular FormulaC20H20FN7O2
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name1-[(4R)-4-cyano-1-(1,3-oxazol-2-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCN(Cc2ncco2)CC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H20FN7O2/c21-14-1-3-15(4-2-14)25-20-16(19(23)29)10-28(26-20)17-11-27(7-5-13(17)9-22)12-18-24-6-8-30-18/h1-4,6,8,10,13,17H,5,7,11-12H2,(H2,23,29)(H,25,26)/t13-,17?/m0/s1
InChIKeyIZQSWUREBDSHCJ-CWQZNGJJSA-N
XLogP2.44
TPSA126.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3R,4S)-4-cyano-1-(1,3-oxazol-4-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343804
1-[(3R,4R)-3-cyano-1-(pyridazin-3-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90344002
1-[(3S,4R)-4-cyano-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343783
1-[(3S,4S)-3-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343922
2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343663
1-[(3S,4R)-3-cyano-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343595
1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343860
2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343418
1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343660
2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90348928
2-methylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343781
1-cyclopropylethyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343347

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-cyano-1-(1,3-oxazol-2-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(4R)-4-cyano-1-(1,3-oxazol-2-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 89470727) is 1-[(4R)-4-cyano-1-(1,3-oxazol-2-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(4R)-4-cyano-1-(1,3-oxazol-2-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(4R)-4-cyano-1-(1,3-oxazol-2-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#C[C@@H]1CCN(Cc2ncco2)CC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(4R)-4-cyano-1-(1,3-oxazol-2-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is IZQSWUREBDSHCJ-CWQZNGJJSA-N. The full InChI is InChI=1S/C20H20FN7O2/c21-14-1-3-15(4-2-14)25-20-16(19(23)29)10-28(26-20)17-11-27(7-5-13(17)9-22)12-18-24-6-8-30-18/h1-4,6,8,10,13,17H,5,7,11-12H2,(H2,23,29)(H,25,26)/t13-,17?/m0/s1.
What are the key properties of 1-[(4R)-4-cyano-1-(1,3-oxazol-2-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[(4R)-4-cyano-1-(1,3-oxazol-2-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 409.43 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-cyano-1-(1,3-oxazol-2-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 89470727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).