bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-propan-2-yloxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide)

C100H124F12N24O12 — CID 160732698

About bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-propan-2-yloxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide)

bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-propan-2-yloxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide) (PubChem CID 160732698) has the molecular formula C100H124F12N24O12 and a molecular weight of 2082.22 g/mol. Its IUPAC name is bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-propan-2-yloxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide).

Molecular Properties

• Compound Name: bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-propan-2-yloxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide)
• PubChem CID: 160732698
• Molecular Formula: C100H124F12N24O12
• Molecular Weight: 2082.22 g/mol
• Exact Mass: 2080.96
• IUPAC Name: bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-propan-2-yloxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide)
• SMILES: [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(OC(C)C)(C(F)(F)F)C2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(OC(C)C)(C(F)(F)F)C2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(OCc3ccccc3)(C(F)(F)F)C2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(OCc3ccccc3)(C(F)(F)F)C2)CC1
• InChI: InChI=1S/2C27H31F3N6O3.2C23H31F3N6O3/c2*1-32-15-25(36-13-21(22(31)37)23(34-36)33-24(38)19-7-8-19)11-9-20(10-12-25)35-16-26(17-35,27(28,29)30)39-14-18-5-3-2-4-6-18;2*1-14(2)35-22(23(24,25)26)12-31(13-22)16-6-8-21(9-7-16,11-28-3)32-10-17(18(27)33)19(30-32)29-20(34)15-4-5-15/h2*2-6,13,19-20H,7-12,14-17H2,(H2,31,37)(H,33,34,38);2*10,14-16H,4-9,11-13H2,1-2H3,(H2,27,33)(H,29,30,34)
• InChIKey: RUOAFASHELMUOF-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 427.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2082.22
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-propan-2-yloxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide)?

The IUPAC name of bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-propan-2-yloxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide) (CID 160732698) is bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-propan-2-yloxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide).

What is the SMILES notation for bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-propan-2-yloxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide)?

The canonical SMILES for bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-propan-2-yloxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide) is [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(OC(C)C)(C(F)(F)F)C2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(OC(C)C)(C(F)(F)F)C2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(OCc3ccccc3)(C(F)(F)F)C2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(OCc3ccccc3)(C(F)(F)F)C2)CC1.

What is the InChIKey of bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-propan-2-yloxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide)?

The InChIKey is RUOAFASHELMUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H31F3N6O3.2C23H31F3N6O3/c2*1-32-15-25(36-13-21(22(31)37)23(34-36)33-24(38)19-7-8-19)11-9-20(10-12-25)35-16-26(17-35,27(28,29)30)39-14-18-5-3-2-4-6-18;2*1-14(2)35-22(23(24,25)26)12-31(13-22)16-6-8-21(9-7-16,11-28-3)32-10-17(18(27)33)19(30-32)29-20(34)15-4-5-15/h2*2-6,13,19-20H,7-12,14-17H2,(H2,31,37)(H,33,34,38);2*10,14-16H,4-9,11-13H2,1-2H3,(H2,27,33)(H,29,30,34).

What are the key properties of bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-propan-2-yloxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide)?

bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-propan-2-yloxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide) has a molecular weight of 2082.22 g/mol, XLogP of 13.30, 34 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-propan-2-yloxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide) is sourced from PubChem (CID 160732698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).