bis(1-[4-(2-azaspiro[3.3]heptan-2-yl)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-(benzylamino)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(2-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide

C159H197F3N42O14 — CID 159662491

About bis(1-[4-(2-azaspiro[3.3]heptan-2-yl)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-(benzylamino)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(2-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide

bis(1-[4-(2-azaspiro[3.3]heptan-2-yl)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-(benzylamino)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(2-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide (PubChem CID 159662491) has the molecular formula C159H197F3N42O14 and a molecular weight of 2977.60 g/mol. Its IUPAC name is bis(1-[4-(2-azaspiro[3.3]heptan-2-yl)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-(benzylamino)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(2-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: bis(1-[4-(2-azaspiro[3.3]heptan-2-yl)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-(benzylamino)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(2-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide
• PubChem CID: 159662491
• Molecular Formula: C159H197F3N42O14
• Molecular Weight: 2977.60 g/mol
• Exact Mass: 2975.59
• IUPAC Name: bis(1-[4-(2-azaspiro[3.3]heptan-2-yl)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-(benzylamino)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(2-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide
• SMILES: [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC3(CCC3)C2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC3(CCC3)C2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2cccc(F)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccccc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccccc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccccc2F)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccccc2F)CC1
• InChI: InChI=1S/3C23H27FN6O2.2C23H28N6O2.2C22H30N6O2/c1-26-14-23(9-7-18(8-10-23)27-12-15-3-2-4-17(24)11-15)30-13-19(20(25)31)21(29-30)28-22(32)16-5-6-16;2*1-26-14-23(10-8-17(9-11-23)27-12-16-4-2-3-5-19(16)24)30-13-18(20(25)31)21(29-30)28-22(32)15-6-7-15;2*1-25-15-23(11-9-18(10-12-23)26-13-16-5-3-2-4-6-16)29-14-19(20(24)30)21(28-29)27-22(31)17-7-8-17;2*1-24-12-22(9-5-16(6-10-22)27-13-21(14-27)7-2-8-21)28-11-17(18(23)29)19(26-28)25-20(30)15-3-4-15/h2-4,11,13,16,18,27H,5-10,12,14H2,(H2,25,31)(H,28,29,32);2*2-5,13,15,17,27H,6-12,14H2,(H2,25,31)(H,28,29,32);2*2-6,14,17-18,26H,7-13,15H2,(H2,24,30)(H,27,28,31);2*11,15-16H,2-10,12-14H2,(H2,23,29)(H,25,26,30)
• InChIKey: MSZLNIHDQORUNS-UHFFFAOYSA-N
• XLogP: 18.55
• TPSA: 727.22 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 35
• Rotatable Bonds: 52
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2977.60
LogP ≤ 5	18.55
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-[4-(2-azaspiro[3.3]heptan-2-yl)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-(benzylamino)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(2-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide?

The IUPAC name of bis(1-[4-(2-azaspiro[3.3]heptan-2-yl)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-(benzylamino)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(2-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide (CID 159662491) is bis(1-[4-(2-azaspiro[3.3]heptan-2-yl)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-(benzylamino)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(2-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide.

What is the SMILES notation for bis(1-[4-(2-azaspiro[3.3]heptan-2-yl)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-(benzylamino)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(2-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide?

The canonical SMILES for bis(1-[4-(2-azaspiro[3.3]heptan-2-yl)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-(benzylamino)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(2-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide is [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC3(CCC3)C2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC3(CCC3)C2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2cccc(F)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccccc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccccc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccccc2F)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccccc2F)CC1.

What is the InChIKey of bis(1-[4-(2-azaspiro[3.3]heptan-2-yl)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-(benzylamino)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(2-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide?

The InChIKey is MSZLNIHDQORUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H27FN6O2.2C23H28N6O2.2C22H30N6O2/c1-26-14-23(9-7-18(8-10-23)27-12-15-3-2-4-17(24)11-15)30-13-19(20(25)31)21(29-30)28-22(32)16-5-6-16;2*1-26-14-23(10-8-17(9-11-23)27-12-16-4-2-3-5-19(16)24)30-13-18(20(25)31)21(29-30)28-22(32)15-6-7-15;2*1-25-15-23(11-9-18(10-12-23)26-13-16-5-3-2-4-6-16)29-14-19(20(24)30)21(28-29)27-22(31)17-7-8-17;2*1-24-12-22(9-5-16(6-10-22)27-13-21(14-27)7-2-8-21)28-11-17(18(23)29)19(26-28)25-20(30)15-3-4-15/h2-4,11,13,16,18,27H,5-10,12,14H2,(H2,25,31)(H,28,29,32);2*2-5,13,15,17,27H,6-12,14H2,(H2,25,31)(H,28,29,32);2*2-6,14,17-18,26H,7-13,15H2,(H2,24,30)(H,27,28,31);2*11,15-16H,2-10,12-14H2,(H2,23,29)(H,25,26,30).

What are the key properties of bis(1-[4-(2-azaspiro[3.3]heptan-2-yl)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-(benzylamino)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(2-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide?

bis(1-[4-(2-azaspiro[3.3]heptan-2-yl)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-(benzylamino)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(2-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 2977.60 g/mol, XLogP of 18.55, 52 rotatable bonds, 19 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[4-(2-azaspiro[3.3]heptan-2-yl)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-(benzylamino)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(2-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 159662491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).