1-[4-(cyanomethyl)-1-[2-(3,3-difluorocyclobutyl)acetyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide

C22H27F2N5O3 — CID 161243562

IUPAC1-[4-(cyanomethyl)-1-[2-(3,3-difluorocyclobutyl)acetyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(C(=O)CC2CC(F)(F)C2)CC1
InChIInChI=1S/C22H27F2N5O3/c23-22(24)11-14(12-22)9-19(31)28-7-4-21(3-6-25,5-8-28)29-13-16(20(26)32)17(27-29)10-18(30)15-1-2-15/h13-15H,1-5,7-12H2,(H2,26,32)
InChIKeyVAIHOJUZQVZCNA-UHFFFAOYSA-N
MW447.49 g/mol
LogP2.17
Rot. Bonds8

About 1-[4-(cyanomethyl)-1-[2-(3,3-difluorocyclobutyl)acetyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-[2-(3,3-difluorocyclobutyl)acetyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide (PubChem CID 161243562) has the molecular formula C22H27F2N5O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[2-(3,3-difluorocyclobutyl)acetyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[2-(3,3-difluorocyclobutyl)acetyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
PubChem CID161243562
Molecular FormulaC22H27F2N5O3
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC Name1-[4-(cyanomethyl)-1-[2-(3,3-difluorocyclobutyl)acetyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(C(=O)CC2CC(F)(F)C2)CC1
InChIInChI=1S/C22H27F2N5O3/c23-22(24)11-14(12-22)9-19(31)28-7-4-21(3-6-25,5-8-28)29-13-16(20(26)32)17(27-29)10-18(30)15-1-2-15/h13-15H,1-5,7-12H2,(H2,26,32)
InChIKeyVAIHOJUZQVZCNA-UHFFFAOYSA-N
XLogP2.17
TPSA122.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(Cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 157573698
1-[1-(Cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 161116559
1-[1-(Cyanomethyl)-4-[3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 161851666
1-[4-(Cyanomethyl)-1-(3-fluoro-3-phenylcyclobutyl)piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 160015354
Cyclopropylmethyl 4-[4-carbamoyl-3-(2-cyclopropyl-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 148501522
1-[7-(Cyanomethyl)-2-oxa-4-azoniaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 157134829
1-[4-(Cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 158878488
3-[[1-(3-Cyclopentylpropanoyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 95812428
1-[1-(Cyanomethyl)-4-oxocyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 158440199

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[2-(3,3-difluorocyclobutyl)acetyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-[2-(3,3-difluorocyclobutyl)acetyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide (CID 161243562) is 1-[4-(cyanomethyl)-1-[2-(3,3-difluorocyclobutyl)acetyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[2-(3,3-difluorocyclobutyl)acetyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[2-(3,3-difluorocyclobutyl)acetyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(C(=O)CC2CC(F)(F)C2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[2-(3,3-difluorocyclobutyl)acetyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
The InChIKey is VAIHOJUZQVZCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O3/c23-22(24)11-14(12-22)9-19(31)28-7-4-21(3-6-25,5-8-28)29-13-16(20(26)32)17(27-29)10-18(30)15-1-2-15/h13-15H,1-5,7-12H2,(H2,26,32).
What are the key properties of 1-[4-(cyanomethyl)-1-[2-(3,3-difluorocyclobutyl)acetyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-[2-(3,3-difluorocyclobutyl)acetyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[2-(3,3-difluorocyclobutyl)acetyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 161243562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).