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-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;methane;hydrochloride

C57H67Cl3F6N16O8 — CID 157228650

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-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;methane;hydrochloride

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-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;methane;hydrochloride (PubChem CID 157228650) has the molecular formula C57H67Cl3F6N16O8 and a molecular weight of 1324.61 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-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;methane;hydrochloride.

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-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;methane;hydrochloride
• PubChem CID: 157228650
• Molecular Formula: C57H67Cl3F6N16O8
• Molecular Weight: 1324.61 g/mol
• Exact Mass: 1322.43
• 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-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;methane;hydrochloride
• 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)N3CCCC(F)(F)C3)ccc21.Cl.FC1(F)CCCNC1
• InChI: InChI=1S/C28H31ClF3N7O4.C23H22ClFN8O4.C5H9F2N.CH4.ClH/c1-16(2)38(13-22(40)34-12-17-5-3-6-20(29)24(17)30)23(41)14-39-21-8-7-18(11-19(21)25(36-39)26(33)42)35-27(43)37-10-4-9-28(31,32)15-37;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;6-5(7)2-1-3-8-4-5;;/h3,5-8,11,16H,4,9-10,12-15H2,1-2H3,(H2,33,42)(H,34,40)(H,35,43);3-8,12H,9-11H2,1-2H3,(H2,26,36)(H,28,34);8H,1-4H2;1H4;1H
• InChIKey: GKBFVFQJESZTFU-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 330.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1324.61
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;methane;hydrochloride?

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-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;methane;hydrochloride (CID 157228650) 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-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;methane;hydrochloride.

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-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;methane;hydrochloride?

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-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;methane;hydrochloride 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)N3CCCC(F)(F)C3)ccc21.Cl.FC1(F)CCCNC1.

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-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;methane;hydrochloride?

The InChIKey is GKBFVFQJESZTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N7O4.C23H22ClFN8O4.C5H9F2N.CH4.ClH/c1-16(2)38(13-22(40)34-12-17-5-3-6-20(29)24(17)30)23(41)14-39-21-8-7-18(11-19(21)25(36-39)26(33)42)35-27(43)37-10-4-9-28(31,32)15-37;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;6-5(7)2-1-3-8-4-5;;/h3,5-8,11,16H,4,9-10,12-15H2,1-2H3,(H2,33,42)(H,34,40)(H,35,43);3-8,12H,9-11H2,1-2H3,(H2,26,36)(H,28,34);8H,1-4H2;1H4;1H.

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-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;methane;hydrochloride?

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-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;methane;hydrochloride has a molecular weight of 1324.61 g/mol, XLogP of 8.74, 18 rotatable bonds, 6 hydrogen bond donors, and 13 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-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;methane;hydrochloride is sourced from PubChem (CID 157228650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).