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-(pyridin-4-ylcarbamoylamino)indazole-3-carboxamide;methane;pyridin-4-amine

C57H56Cl2F2N18O8 — CID 157254240

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-(pyridin-4-ylcarbamoylamino)indazole-3-carboxamide;methane;pyridin-4-amine
SMILESC.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)Nc3ccncc3)cc12.Nc1ccncc1.[N-]=[N+]=NC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIInChI=1S/C28H26ClFN8O4.C23H20ClFN8O4.C5H6N2.CH4/c29-21-3-1-2-16(25(21)30)13-33-23(39)14-37(19-5-6-19)24(40)15-38-22-7-4-18(12-20(22)26(36-38)27(31)41)35-28(42)34-17-8-10-32-11-9-17;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;6-5-1-3-7-4-2-5;/h1-4,7-12,19H,5-6,13-15H2,(H2,31,41)(H,33,39)(H2,32,34,35,42);1-4,7-8,14H,5-6,9-11H2,(H2,26,36)(H,28,34);1-4H,(H2,6,7);1H4
InChIKeyAWRUFKJZGAIQDJ-UHFFFAOYSA-N
MW1230.09 g/mol
LogP7.26
Rot. Bonds19

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-(pyridin-4-ylcarbamoylamino)indazole-3-carboxamide;methane;pyridin-4-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-(pyridin-4-ylcarbamoylamino)indazole-3-carboxamide;methane;pyridin-4-amine (PubChem CID 157254240) has the molecular formula C57H56Cl2F2N18O8 and a molecular weight of 1230.09 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-(pyridin-4-ylcarbamoylamino)indazole-3-carboxamide;methane;pyridin-4-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-(pyridin-4-ylcarbamoylamino)indazole-3-carboxamide;methane;pyridin-4-amine
PubChem CID157254240
Molecular FormulaC57H56Cl2F2N18O8
Molecular Weight1230.09 g/mol
Exact Mass1228.39
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-(pyridin-4-ylcarbamoylamino)indazole-3-carboxamide;methane;pyridin-4-amine
SMILESC.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)Nc3ccncc3)cc12.Nc1ccncc1.[N-]=[N+]=NC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIInChI=1S/C28H26ClFN8O4.C23H20ClFN8O4.C5H6N2.CH4/c29-21-3-1-2-16(25(21)30)13-33-23(39)14-37(19-5-6-19)24(40)15-38-22-7-4-18(12-20(22)26(36-38)27(31)41)35-28(42)34-17-8-10-32-11-9-17;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;6-5-1-3-7-4-2-5;/h1-4,7-12,19H,5-6,13-15H2,(H2,31,41)(H,33,39)(H2,32,34,35,42);1-4,7-8,14H,5-6,9-11H2,(H2,26,36)(H,28,34);1-4H,(H2,6,7);1H4
InChIKeyAWRUFKJZGAIQDJ-UHFFFAOYSA-N
XLogP7.26
TPSA379.40 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001230.09
LogP ≤ 57.26
H-Bond Donors ≤ 57
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-(pyridin-4-ylcarbamoylamino)indazole-3-carboxamide;methane;pyridin-4-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-(pyridin-4-ylcarbamoylamino)indazole-3-carboxamide;methane;pyridin-4-amine (CID 157254240) 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-(pyridin-4-ylcarbamoylamino)indazole-3-carboxamide;methane;pyridin-4-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-(pyridin-4-ylcarbamoylamino)indazole-3-carboxamide;methane;pyridin-4-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-(pyridin-4-ylcarbamoylamino)indazole-3-carboxamide;methane;pyridin-4-amine is C.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)Nc3ccncc3)cc12.Nc1ccncc1.[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-(pyridin-4-ylcarbamoylamino)indazole-3-carboxamide;methane;pyridin-4-amine?
The InChIKey is AWRUFKJZGAIQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN8O4.C23H20ClFN8O4.C5H6N2.CH4/c29-21-3-1-2-16(25(21)30)13-33-23(39)14-37(19-5-6-19)24(40)15-38-22-7-4-18(12-20(22)26(36-38)27(31)41)35-28(42)34-17-8-10-32-11-9-17;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;6-5-1-3-7-4-2-5;/h1-4,7-12,19H,5-6,13-15H2,(H2,31,41)(H,33,39)(H2,32,34,35,42);1-4,7-8,14H,5-6,9-11H2,(H2,26,36)(H,28,34);1-4H,(H2,6,7);1H4.
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-(pyridin-4-ylcarbamoylamino)indazole-3-carboxamide;methane;pyridin-4-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-(pyridin-4-ylcarbamoylamino)indazole-3-carboxamide;methane;pyridin-4-amine has a molecular weight of 1230.09 g/mol, XLogP of 7.26, 19 rotatable bonds, 7 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-(pyridin-4-ylcarbamoylamino)indazole-3-carboxamide;methane;pyridin-4-amine is sourced from PubChem (CID 157254240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).