1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(cyclohexylcarbamoylamino)indazole-3-carboxamide

C29H33ClFN7O4 — CID 130299863

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(cyclohexylcarbamoylamino)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)NC3CCCCC3)cc12
InChIInChI=1S/C29H33ClFN7O4/c30-22-8-4-5-17(26(22)31)14-33-24(39)15-37(20-10-11-20)25(40)16-38-23-12-9-19(13-21(23)27(36-38)28(32)41)35-29(42)34-18-6-2-1-3-7-18/h4-5,8-9,12-13,18,20H,1-3,6-7,10-11,14-16H2,(H2,32,41)(H,33,39)(H2,34,35,42)
InChIKeyLMUHNHWGUVQZSH-UHFFFAOYSA-N
MW598.08 g/mol
LogP3.69
Rot. Bonds10

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(cyclohexylcarbamoylamino)indazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(cyclohexylcarbamoylamino)indazole-3-carboxamide (PubChem CID 130299863) has the molecular formula C29H33ClFN7O4 and a molecular weight of 598.08 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(cyclohexylcarbamoylamino)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(cyclohexylcarbamoylamino)indazole-3-carboxamide
PubChem CID130299863
Molecular FormulaC29H33ClFN7O4
Molecular Weight598.08 g/mol
Exact Mass597.23
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(cyclohexylcarbamoylamino)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)NC3CCCCC3)cc12
InChIInChI=1S/C29H33ClFN7O4/c30-22-8-4-5-17(26(22)31)14-33-24(39)15-37(20-10-11-20)25(40)16-38-23-12-9-19(13-21(23)27(36-38)28(32)41)35-29(42)34-18-6-2-1-3-7-18/h4-5,8-9,12-13,18,20H,1-3,6-7,10-11,14-16H2,(H2,32,41)(H,33,39)(H2,34,35,42)
InChIKeyLMUHNHWGUVQZSH-UHFFFAOYSA-N
XLogP3.69
TPSA151.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.08
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-(cyclohexylcarbamoylamino)indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(cyclohexylcarbamoylamino)indazole-3-carboxamide (CID 130299863) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(cyclohexylcarbamoylamino)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(cyclohexylcarbamoylamino)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(cyclohexylcarbamoylamino)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)NC3CCCCC3)cc12.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(cyclohexylcarbamoylamino)indazole-3-carboxamide?
The InChIKey is LMUHNHWGUVQZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN7O4/c30-22-8-4-5-17(26(22)31)14-33-24(39)15-37(20-10-11-20)25(40)16-38-23-12-9-19(13-21(23)27(36-38)28(32)41)35-29(42)34-18-6-2-1-3-7-18/h4-5,8-9,12-13,18,20H,1-3,6-7,10-11,14-16H2,(H2,32,41)(H,33,39)(H2,34,35,42).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(cyclohexylcarbamoylamino)indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(cyclohexylcarbamoylamino)indazole-3-carboxamide has a molecular weight of 598.08 g/mol, XLogP of 3.69, 10 rotatable bonds, 4 hydrogen bond donors, and 6 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-(cyclohexylcarbamoylamino)indazole-3-carboxamide is sourced from PubChem (CID 130299863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).