3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;1,1-difluorocyclohexane;methane

C₅₈H₆₇Cl₂F₆N₁₅O₈ — CID 158974610

About 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;1,1-difluorocyclohexane;methane

3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;1,1-difluorocyclohexane;methane (PubChem CID 158974610) has the molecular formula C₅₈H₆₇Cl₂F₆N₁₅O₈ and a molecular weight of 1287.16 g/mol. Its IUPAC name is 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;1,1-difluorocyclohexane;methane.

Molecular Properties

• Compound Name: 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;1,1-difluorocyclohexane;methane
• PubChem CID: 158974610
• Molecular Formula: C₅₈H₆₇Cl₂F₆N₁₅O₈
• Molecular Weight: 1287.16 g/mol
• Exact Mass: 1285.46
• IUPAC Name: 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;1,1-difluorocyclohexane;methane
• SMILES: C.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)N=[N+]=[N-])ccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(NC(=O)N3CCC(F)(F)CC3)ccc21.FC1(F)CCCCC1
• InChI: InChI=1S/C28H31ClF3N7O4.C23H22ClFN8O4.C6H10F2.CH4/c1-16(2)38(14-22(40)34-13-17-4-3-5-20(29)24(17)30)23(41)15-39-21-7-6-18(12-19(21)25(36-39)26(33)42)35-27(43)37-10-8-28(31,32)9-11-37;1-12(2)32(10-18(34)28-9-14-4-3-5-16(24)20(14)25)19(35)11-33-17-7-6-13(23(37)29-31-27)8-15(17)21(30-33)22(26)36;7-6(8)4-2-1-3-5-6;/h3-7,12,16H,8-11,13-15H2,1-2H3,(H2,33,42)(H,34,40)(H,35,43);3-8,12H,9-11H2,1-2H3,(H2,26,36)(H,28,34);1-5H2;1H4
• InChIKey: JOFQZMGSXSHBNS-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 318.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.16
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;1,1-difluorocyclohexane;methane?

The IUPAC name of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;1,1-difluorocyclohexane;methane (CID 158974610) is 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;1,1-difluorocyclohexane;methane.

What is the SMILES notation for 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;1,1-difluorocyclohexane;methane?

The canonical SMILES for 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;1,1-difluorocyclohexane;methane is C.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)N=[N+]=[N-])ccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(NC(=O)N3CCC(F)(F)CC3)ccc21.FC1(F)CCCCC1.

What is the InChIKey of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;1,1-difluorocyclohexane;methane?

The InChIKey is JOFQZMGSXSHBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N7O4.C23H22ClFN8O4.C6H10F2.CH4/c1-16(2)38(14-22(40)34-13-17-4-3-5-20(29)24(17)30)23(41)15-39-21-7-6-18(12-19(21)25(36-39)26(33)42)35-27(43)37-10-8-28(31,32)9-11-37;1-12(2)32(10-18(34)28-9-14-4-3-5-16(24)20(14)25)19(35)11-33-17-7-6-13(23(37)29-31-27)8-15(17)21(30-33)22(26)36;7-6(8)4-2-1-3-5-6;/h3-7,12,16H,8-11,13-15H2,1-2H3,(H2,33,42)(H,34,40)(H,35,43);3-8,12H,9-11H2,1-2H3,(H2,26,36)(H,28,34);1-5H2;1H4.

What are the key properties of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;1,1-difluorocyclohexane;methane?

3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;1,1-difluorocyclohexane;methane has a molecular weight of 1287.16 g/mol, XLogP of 9.90, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;1,1-difluorocyclohexane;methane is sourced from PubChem (CID 158974610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158974610 — identifiers, structure, computed properties (public domain)

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