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)

C136H170F2N36O12 — CID 160741558

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)

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) (PubChem CID 160741558) has the molecular formula C136H170F2N36O12 and a molecular weight of 2539.09 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).

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)
• PubChem CID: 160741558
• Molecular Formula: C136H170F2N36O12
• Molecular Weight: 2539.09 g/mol
• Exact Mass: 2537.38
• 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)
• 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(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/2C23H27FN6O2.2C23H28N6O2.2C22H30N6O2/c2*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*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: RVQQZGGKHTUSJB-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 620.82 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 44
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2539.09
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	30

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)?

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) (CID 160741558) 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).

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)?

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) 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(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)?

The InChIKey is RVQQZGGKHTUSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H27FN6O2.2C23H28N6O2.2C22H30N6O2/c2*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*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)?

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) has a molecular weight of 2539.09 g/mol, XLogP of 15.74, 44 rotatable bonds, 16 hydrogen bond donors, and 30 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) is sourced from PubChem (CID 160741558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).