1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C22H27FN6O2 — CID 129199253

IUPAC1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCOC1CC(CN2CCC(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)[C@H](C#N)C2)C1
InChIInChI=1S/C22H27FN6O2/c1-31-18-8-14(9-18)11-28-7-6-20(15(10-24)12-28)29-13-19(21(25)30)22(27-29)26-17-4-2-16(23)3-5-17/h2-5,13-15,18,20H,6-9,11-12H2,1H3,(H2,25,30)(H,26,27)/t14?,15-,18?,20?/m1/s1
InChIKeyGKJTVOOZNINESY-NQGZTRGLSA-N
MW426.50 g/mol
LogP2.68
Rot. Bonds7

About 1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 129199253) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID129199253
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCOC1CC(CN2CCC(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)[C@H](C#N)C2)C1
InChIInChI=1S/C22H27FN6O2/c1-31-18-8-14(9-18)11-28-7-6-20(15(10-24)12-28)29-13-19(21(25)30)22(27-29)26-17-4-2-16(23)3-5-17/h2-5,13-15,18,20H,6-9,11-12H2,1H3,(H2,25,30)(H,26,27)/t14?,15-,18?,20?/m1/s1
InChIKeyGKJTVOOZNINESY-NQGZTRGLSA-N
XLogP2.68
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R,4S)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343530
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-[(3R,4S)-3-cyano-1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343235
1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343860
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-[(3R,4R)-3-cyano-1-(pyridazin-3-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90344002
3-methoxypropyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90348908
1-[(3S,4S)-3-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343922
1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90367381
(1-methylpiperidin-4-yl) (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343745
cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate
CID 90367168
(1-methylpiperidin-4-yl)methyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343039

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 129199253) is 1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is COC1CC(CN2CCC(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)[C@H](C#N)C2)C1.
What is the InChIKey of 1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is GKJTVOOZNINESY-NQGZTRGLSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-31-18-8-14(9-18)11-28-7-6-20(15(10-24)12-28)29-13-19(21(25)30)22(27-29)26-17-4-2-16(23)3-5-17/h2-5,13-15,18,20H,6-9,11-12H2,1H3,(H2,25,30)(H,26,27)/t14?,15-,18?,20?/m1/s1.
What are the key properties of 1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 129199253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).