4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)-N-(3,3-difluorocyclobutyl)piperidine-1-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide

C66H81F2N19O8 — CID 158874614

IUPAC4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)-N-(3,3-difluorocyclobutyl)piperidine-1-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(=O)NC2CC(F)(F)C2)CC1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(CC(O)c2ccccc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(C)c2ccccc2)CC1
InChIInChI=1S/C23H28N6O3.C23H28N6O2.C20H25F2N7O3/c24-11-8-23(9-12-28(13-10-23)15-19(30)16-4-2-1-3-5-16)29-14-18(20(25)31)21(27-29)26-22(32)17-6-7-17;1-16(17-6-4-3-5-7-17)28-12-10-23(11-13-28,15-25-2)29-14-19(20(24)30)21(27-29)26-22(31)18-8-9-18;21-20(22)9-13(10-20)25-18(32)28-7-4-19(3-6-23,5-8-28)29-11-14(15(24)30)16(27-29)26-17(31)12-1-2-12/h1-5,14,17,19,30H,6-10,12-13,15H2,(H2,25,31)(H,26,27,32);3-7,14,16,18H,8-13,15H2,1H3,(H2,24,30)(H,26,27,31);11-13H,1-5,7-10H2,(H2,24,30)(H,25,32)(H,26,27,31)
InChIKeyJCGWBEODVGAGHM-UHFFFAOYSA-N
MW1306.49 g/mol
LogP6.11
Rot. Bonds21

About 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)-N-(3,3-difluorocyclobutyl)piperidine-1-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide

4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)-N-(3,3-difluorocyclobutyl)piperidine-1-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 158874614) has the molecular formula C66H81F2N19O8 and a molecular weight of 1306.49 g/mol. Its IUPAC name is 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)-N-(3,3-difluorocyclobutyl)piperidine-1-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)-N-(3,3-difluorocyclobutyl)piperidine-1-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID158874614
Molecular FormulaC66H81F2N19O8
Molecular Weight1306.49 g/mol
Exact Mass1305.65
IUPAC Name4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)-N-(3,3-difluorocyclobutyl)piperidine-1-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(=O)NC2CC(F)(F)C2)CC1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(CC(O)c2ccccc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(C)c2ccccc2)CC1
InChIInChI=1S/C23H28N6O3.C23H28N6O2.C20H25F2N7O3/c24-11-8-23(9-12-28(13-10-23)15-19(30)16-4-2-1-3-5-16)29-14-18(20(25)31)21(27-29)26-22(32)17-6-7-17;1-16(17-6-4-3-5-7-17)28-12-10-23(11-13-28,15-25-2)29-14-19(20(24)30)21(27-29)26-22(31)18-8-9-18;21-20(22)9-13(10-20)25-18(32)28-7-4-19(3-6-23,5-8-28)29-11-14(15(24)30)16(27-29)26-17(31)12-1-2-12/h1-5,14,17,19,30H,6-10,12-13,15H2,(H2,25,31)(H,26,27,32);3-7,14,16,18H,8-13,15H2,1H3,(H2,24,30)(H,26,27,31);11-13H,1-5,7-10H2,(H2,24,30)(H,25,32)(H,26,27,31)
InChIKeyJCGWBEODVGAGHM-UHFFFAOYSA-N
XLogP6.11
TPSA381.02 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001306.49
LogP ≤ 56.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)-N-(3,3-difluorocyclobutyl)piperidine-1-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide with MolForge

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Related Compounds

4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)-N-(3,3-difluorocyclobutyl)piperidine-1-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 157837328
CID 158605992
CID 158605992
1-[1-[[4-[4-[3-[4-[4-Carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-cyanopropyl]phenyl]phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 132100662
1-[4-(Cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;cyclopropylmethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 157155926
1-[1-(Cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-hydroxy-3-phenylazetidin-1-yl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-phenylazetidin-1-yl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 157725801
1-[4-(Cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 160870568
1-[4-(Cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;2-phenyloxirane
CID 161388617

Frequently Asked Questions

What is the IUPAC name of 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)-N-(3,3-difluorocyclobutyl)piperidine-1-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)-N-(3,3-difluorocyclobutyl)piperidine-1-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 158874614) is 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)-N-(3,3-difluorocyclobutyl)piperidine-1-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)-N-(3,3-difluorocyclobutyl)piperidine-1-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)-N-(3,3-difluorocyclobutyl)piperidine-1-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(=O)NC2CC(F)(F)C2)CC1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(CC(O)c2ccccc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(C)c2ccccc2)CC1.
What is the InChIKey of 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)-N-(3,3-difluorocyclobutyl)piperidine-1-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is JCGWBEODVGAGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3.C23H28N6O2.C20H25F2N7O3/c24-11-8-23(9-12-28(13-10-23)15-19(30)16-4-2-1-3-5-16)29-14-18(20(25)31)21(27-29)26-22(32)17-6-7-17;1-16(17-6-4-3-5-7-17)28-12-10-23(11-13-28,15-25-2)29-14-19(20(24)30)21(27-29)26-22(31)18-8-9-18;21-20(22)9-13(10-20)25-18(32)28-7-4-19(3-6-23,5-8-28)29-11-14(15(24)30)16(27-29)26-17(31)12-1-2-12/h1-5,14,17,19,30H,6-10,12-13,15H2,(H2,25,31)(H,26,27,32);3-7,14,16,18H,8-13,15H2,1H3,(H2,24,30)(H,26,27,31);11-13H,1-5,7-10H2,(H2,24,30)(H,25,32)(H,26,27,31).
What are the key properties of 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)-N-(3,3-difluorocyclobutyl)piperidine-1-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide?
4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)-N-(3,3-difluorocyclobutyl)piperidine-1-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 1306.49 g/mol, XLogP of 6.11, 21 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)-N-(3,3-difluorocyclobutyl)piperidine-1-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 158874614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).