1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[[3-(dimethylamino)piperidin-1-yl]-hydroxymethyl]amino]indazole-3-carboxamide

C30H38ClFN8O4 — CID 130325047

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[[3-(dimethylamino)piperidin-1-yl]-hydroxymethyl]amino]indazole-3-carboxamide
SMILESCN(C)C1CCCN(C(O)Nc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)C1
InChIInChI=1S/C30H38ClFN8O4/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/h3,5,7-8,11,13,20-21,30,35,44H,4,6,9-10,12,14-17H2,1-2H3,(H2,33,43)(H,34,41)
InChIKeyVAJMZVBRFMCAAS-UHFFFAOYSA-N
MW629.14 g/mol
LogP1.95
Rot. Bonds12

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[[3-(dimethylamino)piperidin-1-yl]-hydroxymethyl]amino]indazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[[3-(dimethylamino)piperidin-1-yl]-hydroxymethyl]amino]indazole-3-carboxamide (PubChem CID 130325047) has the molecular formula C30H38ClFN8O4 and a molecular weight of 629.14 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[[3-(dimethylamino)piperidin-1-yl]-hydroxymethyl]amino]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[[3-(dimethylamino)piperidin-1-yl]-hydroxymethyl]amino]indazole-3-carboxamide
PubChem CID130325047
Molecular FormulaC30H38ClFN8O4
Molecular Weight629.14 g/mol
Exact Mass628.27
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[[3-(dimethylamino)piperidin-1-yl]-hydroxymethyl]amino]indazole-3-carboxamide
SMILESCN(C)C1CCCN(C(O)Nc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)C1
InChIInChI=1S/C30H38ClFN8O4/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/h3,5,7-8,11,13,20-21,30,35,44H,4,6,9-10,12,14-17H2,1-2H3,(H2,33,43)(H,34,41)
InChIKeyVAJMZVBRFMCAAS-UHFFFAOYSA-N
XLogP1.95
TPSA149.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.14
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[[3-(dimethylamino)piperidin-1-yl]-hydroxymethyl]amino]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[[3-(dimethylamino)piperidin-1-yl]-hydroxymethyl]amino]indazole-3-carboxamide (CID 130325047) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[[3-(dimethylamino)piperidin-1-yl]-hydroxymethyl]amino]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[[3-(dimethylamino)piperidin-1-yl]-hydroxymethyl]amino]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[[3-(dimethylamino)piperidin-1-yl]-hydroxymethyl]amino]indazole-3-carboxamide is CN(C)C1CCCN(C(O)Nc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)C1.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[[3-(dimethylamino)piperidin-1-yl]-hydroxymethyl]amino]indazole-3-carboxamide?
The InChIKey is VAJMZVBRFMCAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClFN8O4/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/h3,5,7-8,11,13,20-21,30,35,44H,4,6,9-10,12,14-17H2,1-2H3,(H2,33,43)(H,34,41).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[[3-(dimethylamino)piperidin-1-yl]-hydroxymethyl]amino]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[[3-(dimethylamino)piperidin-1-yl]-hydroxymethyl]amino]indazole-3-carboxamide has a molecular weight of 629.14 g/mol, XLogP of 1.95, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[[3-(dimethylamino)piperidin-1-yl]-hydroxymethyl]amino]indazole-3-carboxamide is sourced from PubChem (CID 130325047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).