3-(cyclopropanecarbonylamino)-1-[1-(3,3-difluorocyclobutanecarbonyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate

C85H96F11N25O12 — CID 159722925

About 3-(cyclopropanecarbonylamino)-1-[1-(3,3-difluorocyclobutanecarbonyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate

3-(cyclopropanecarbonylamino)-1-[1-(3,3-difluorocyclobutanecarbonyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate (PubChem CID 159722925) has the molecular formula C85H96F11N25O12 and a molecular weight of 1868.84 g/mol. Its IUPAC name is 3-(cyclopropanecarbonylamino)-1-[1-(3,3-difluorocyclobutanecarbonyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-(cyclopropanecarbonylamino)-1-[1-(3,3-difluorocyclobutanecarbonyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate
• PubChem CID: 159722925
• Molecular Formula: C85H96F11N25O12
• Molecular Weight: 1868.84 g/mol
• Exact Mass: 1867.75
• IUPAC Name: 3-(cyclopropanecarbonylamino)-1-[1-(3,3-difluorocyclobutanecarbonyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate
• SMILES: [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(=O)C2CC(F)(F)C2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(=O)CCC(F)(F)F)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(=O)OCC(F)(F)F)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)CC1
• InChI: InChI=1S/C28H28F3N7O2.C20H24F2N6O3.C19H23F3N6O3.C18H21F3N6O4/c1-33-17-27(38-16-22(24(32)39)25(36-38)35-26(40)20-3-4-20)10-12-37(13-11-27)15-18-2-9-23(34-14-18)19-5-7-21(8-6-19)28(29,30)31;1-24-11-19(4-6-27(7-5-19)18(31)13-8-20(21,22)9-13)28-10-14(15(23)29)16(26-28)25-17(30)12-2-3-12;1-24-11-18(6-8-27(9-7-18)14(29)4-5-19(20,21)22)28-10-13(15(23)30)16(26-28)25-17(31)12-2-3-12;1-23-9-17(4-6-26(7-5-17)16(30)31-10-18(19,20)21)27-8-12(13(22)28)14(25-27)24-15(29)11-2-3-11/h2,5-9,14,16,20H,3-4,10-13,15,17H2,(H2,32,39)(H,35,36,40);10,12-13H,2-9,11H2,(H2,23,29)(H,25,26,30);10,12H,2-9,11H2,(H2,23,30)(H,25,26,31);8,11H,2-7,9-10H2,(H2,22,28)(H,24,25,29)
• InChIKey: NAGNYNKIDYXEFL-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 463.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1868.84
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropanecarbonylamino)-1-[1-(3,3-difluorocyclobutanecarbonyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate?

The IUPAC name of 3-(cyclopropanecarbonylamino)-1-[1-(3,3-difluorocyclobutanecarbonyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate (CID 159722925) is 3-(cyclopropanecarbonylamino)-1-[1-(3,3-difluorocyclobutanecarbonyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate.

What is the SMILES notation for 3-(cyclopropanecarbonylamino)-1-[1-(3,3-difluorocyclobutanecarbonyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate?

The canonical SMILES for 3-(cyclopropanecarbonylamino)-1-[1-(3,3-difluorocyclobutanecarbonyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate is [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(=O)C2CC(F)(F)C2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(=O)CCC(F)(F)F)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(=O)OCC(F)(F)F)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)CC1.

What is the InChIKey of 3-(cyclopropanecarbonylamino)-1-[1-(3,3-difluorocyclobutanecarbonyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate?

The InChIKey is NAGNYNKIDYXEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2.C20H24F2N6O3.C19H23F3N6O3.C18H21F3N6O4/c1-33-17-27(38-16-22(24(32)39)25(36-38)35-26(40)20-3-4-20)10-12-37(13-11-27)15-18-2-9-23(34-14-18)19-5-7-21(8-6-19)28(29,30)31;1-24-11-19(4-6-27(7-5-19)18(31)13-8-20(21,22)9-13)28-10-14(15(23)29)16(26-28)25-17(30)12-2-3-12;1-24-11-18(6-8-27(9-7-18)14(29)4-5-19(20,21)22)28-10-13(15(23)30)16(26-28)25-17(31)12-2-3-12;1-23-9-17(4-6-26(7-5-17)16(30)31-10-18(19,20)21)27-8-12(13(22)28)14(25-27)24-15(29)11-2-3-11/h2,5-9,14,16,20H,3-4,10-13,15,17H2,(H2,32,39)(H,35,36,40);10,12-13H,2-9,11H2,(H2,23,29)(H,25,26,30);10,12H,2-9,11H2,(H2,23,30)(H,25,26,31);8,11H,2-7,9-10H2,(H2,22,28)(H,24,25,29).

What are the key properties of 3-(cyclopropanecarbonylamino)-1-[1-(3,3-difluorocyclobutanecarbonyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate?

3-(cyclopropanecarbonylamino)-1-[1-(3,3-difluorocyclobutanecarbonyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate has a molecular weight of 1868.84 g/mol, XLogP of 9.58, 27 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropanecarbonylamino)-1-[1-(3,3-difluorocyclobutanecarbonyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 159722925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).