3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[3-(dimethylamino)piperidine-1-carbonyl]amino]indazole-3-carboxamide;N,N-dimethylpiperidin-3-amine

C60H72Cl2F2N18O8 — CID 159823815

IUPAC3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[3-(dimethylamino)piperidine-1-carbonyl]amino]indazole-3-carboxamide;N,N-dimethylpiperidin-3-amine
SMILESCN(C)C1CCCN(C(=O)Nc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)C1.CN(C)C1CCCNC1.[N-]=[N+]=NC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIInChI=1S/C30H36ClFN8O4.C23H20ClFN8O4.C7H16N2/c1-37(2)21-6-4-12-38(15-21)30(44)35-19-8-11-24-22(13-19)28(29(33)43)36-40(24)17-26(42)39(20-9-10-20)16-25(41)34-14-18-5-3-7-23(31)27(18)32;24-16-3-1-2-13(20(16)25)9-28-18(34)10-32(14-5-6-14)19(35)11-33-17-7-4-12(23(37)29-31-27)8-15(17)21(30-33)22(26)36;1-9(2)7-4-3-5-8-6-7/h3,5,7-8,11,13,20-21H,4,6,9-10,12,14-17H2,1-2H3,(H2,33,43)(H,34,41)(H,35,44);1-4,7-8,14H,5-6,9-11H2,(H2,26,36)(H,28,34);7-8H,3-6H2,1-2H3
InChIKeyNMOORCIQYFMRGB-UHFFFAOYSA-N
MW1282.26 g/mol
LogP5.78
Rot. Bonds20

About 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[3-(dimethylamino)piperidine-1-carbonyl]amino]indazole-3-carboxamide;N,N-dimethylpiperidin-3-amine

3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[3-(dimethylamino)piperidine-1-carbonyl]amino]indazole-3-carboxamide;N,N-dimethylpiperidin-3-amine (PubChem CID 159823815) has the molecular formula C60H72Cl2F2N18O8 and a molecular weight of 1282.26 g/mol. Its IUPAC name is 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[3-(dimethylamino)piperidine-1-carbonyl]amino]indazole-3-carboxamide;N,N-dimethylpiperidin-3-amine.

Molecular Properties

Compound Name3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[3-(dimethylamino)piperidine-1-carbonyl]amino]indazole-3-carboxamide;N,N-dimethylpiperidin-3-amine
PubChem CID159823815
Molecular FormulaC60H72Cl2F2N18O8
Molecular Weight1282.26 g/mol
Exact Mass1280.51
IUPAC Name3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[3-(dimethylamino)piperidine-1-carbonyl]amino]indazole-3-carboxamide;N,N-dimethylpiperidin-3-amine
SMILESCN(C)C1CCCN(C(=O)Nc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)C1.CN(C)C1CCCNC1.[N-]=[N+]=NC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIInChI=1S/C30H36ClFN8O4.C23H20ClFN8O4.C7H16N2/c1-37(2)21-6-4-12-38(15-21)30(44)35-19-8-11-24-22(13-19)28(29(33)43)36-40(24)17-26(42)39(20-9-10-20)16-25(41)34-14-18-5-3-7-23(31)27(18)32;24-16-3-1-2-13(20(16)25)9-28-18(34)10-32(14-5-6-14)19(35)11-33-17-7-4-12(23(37)29-31-27)8-15(17)21(30-33)22(26)36;1-9(2)7-4-3-5-8-6-7/h3,5,7-8,11,13,20-21H,4,6,9-10,12,14-17H2,1-2H3,(H2,33,43)(H,34,41)(H,35,44);1-4,7-8,14H,5-6,9-11H2,(H2,26,36)(H,28,34);7-8H,3-6H2,1-2H3
InChIKeyNMOORCIQYFMRGB-UHFFFAOYSA-N
XLogP5.78
TPSA337.32 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001282.26
LogP ≤ 55.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[3-(dimethylamino)piperidine-1-carbonyl]amino]indazole-3-carboxamide;N,N-dimethylpiperidin-3-amine?
The IUPAC name of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[3-(dimethylamino)piperidine-1-carbonyl]amino]indazole-3-carboxamide;N,N-dimethylpiperidin-3-amine (CID 159823815) is 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[3-(dimethylamino)piperidine-1-carbonyl]amino]indazole-3-carboxamide;N,N-dimethylpiperidin-3-amine.
What is the SMILES notation for 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[3-(dimethylamino)piperidine-1-carbonyl]amino]indazole-3-carboxamide;N,N-dimethylpiperidin-3-amine?
The canonical SMILES for 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[3-(dimethylamino)piperidine-1-carbonyl]amino]indazole-3-carboxamide;N,N-dimethylpiperidin-3-amine is CN(C)C1CCCN(C(=O)Nc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)C1.CN(C)C1CCCNC1.[N-]=[N+]=NC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1.
What is the InChIKey of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[3-(dimethylamino)piperidine-1-carbonyl]amino]indazole-3-carboxamide;N,N-dimethylpiperidin-3-amine?
The InChIKey is NMOORCIQYFMRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN8O4.C23H20ClFN8O4.C7H16N2/c1-37(2)21-6-4-12-38(15-21)30(44)35-19-8-11-24-22(13-19)28(29(33)43)36-40(24)17-26(42)39(20-9-10-20)16-25(41)34-14-18-5-3-7-23(31)27(18)32;24-16-3-1-2-13(20(16)25)9-28-18(34)10-32(14-5-6-14)19(35)11-33-17-7-4-12(23(37)29-31-27)8-15(17)21(30-33)22(26)36;1-9(2)7-4-3-5-8-6-7/h3,5,7-8,11,13,20-21H,4,6,9-10,12,14-17H2,1-2H3,(H2,33,43)(H,34,41)(H,35,44);1-4,7-8,14H,5-6,9-11H2,(H2,26,36)(H,28,34);7-8H,3-6H2,1-2H3.
What are the key properties of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[3-(dimethylamino)piperidine-1-carbonyl]amino]indazole-3-carboxamide;N,N-dimethylpiperidin-3-amine?
3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[3-(dimethylamino)piperidine-1-carbonyl]amino]indazole-3-carboxamide;N,N-dimethylpiperidin-3-amine has a molecular weight of 1282.26 g/mol, XLogP of 5.78, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[3-(dimethylamino)piperidine-1-carbonyl]amino]indazole-3-carboxamide;N,N-dimethylpiperidin-3-amine is sourced from PubChem (CID 159823815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).