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

C29H36ClFN8O4 — CID 130299987

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[2-(diethylamino)ethylcarbamoylamino]indazole-3-carboxamide
SMILESCCN(CC)CCNC(=O)Nc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIInChI=1S/C29H36ClFN8O4/c1-3-37(4-2)13-12-33-29(43)35-19-8-11-23-21(14-19)27(28(32)42)36-39(23)17-25(41)38(20-9-10-20)16-24(40)34-15-18-6-5-7-22(30)26(18)31/h5-8,11,14,20H,3-4,9-10,12-13,15-17H2,1-2H3,(H2,32,42)(H,34,40)(H2,33,35,43)
InChIKeyXUPNFHQFTQMSEP-UHFFFAOYSA-N
MW615.11 g/mol
LogP2.70
Rot. Bonds14

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

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[2-(diethylamino)ethylcarbamoylamino]indazole-3-carboxamide (PubChem CID 130299987) has the molecular formula C29H36ClFN8O4 and a molecular weight of 615.11 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[2-(diethylamino)ethylcarbamoylamino]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[2-(diethylamino)ethylcarbamoylamino]indazole-3-carboxamide
PubChem CID130299987
Molecular FormulaC29H36ClFN8O4
Molecular Weight615.11 g/mol
Exact Mass614.25
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[2-(diethylamino)ethylcarbamoylamino]indazole-3-carboxamide
SMILESCCN(CC)CCNC(=O)Nc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIInChI=1S/C29H36ClFN8O4/c1-3-37(4-2)13-12-33-29(43)35-19-8-11-23-21(14-19)27(28(32)42)36-39(23)17-25(41)38(20-9-10-20)16-24(40)34-15-18-6-5-7-22(30)26(18)31/h5-8,11,14,20H,3-4,9-10,12-13,15-17H2,1-2H3,(H2,32,42)(H,34,40)(H2,33,35,43)
InChIKeyXUPNFHQFTQMSEP-UHFFFAOYSA-N
XLogP2.70
TPSA154.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.11
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-[2-(diethylamino)ethylcarbamoylamino]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[2-(diethylamino)ethylcarbamoylamino]indazole-3-carboxamide (CID 130299987) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[2-(diethylamino)ethylcarbamoylamino]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[2-(diethylamino)ethylcarbamoylamino]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[2-(diethylamino)ethylcarbamoylamino]indazole-3-carboxamide is CCN(CC)CCNC(=O)Nc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[2-(diethylamino)ethylcarbamoylamino]indazole-3-carboxamide?
The InChIKey is XUPNFHQFTQMSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClFN8O4/c1-3-37(4-2)13-12-33-29(43)35-19-8-11-23-21(14-19)27(28(32)42)36-39(23)17-25(41)38(20-9-10-20)16-24(40)34-15-18-6-5-7-22(30)26(18)31/h5-8,11,14,20H,3-4,9-10,12-13,15-17H2,1-2H3,(H2,32,42)(H,34,40)(H2,33,35,43).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[2-(diethylamino)ethylcarbamoylamino]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[2-(diethylamino)ethylcarbamoylamino]indazole-3-carboxamide has a molecular weight of 615.11 g/mol, XLogP of 2.70, 14 rotatable bonds, 4 hydrogen bond donors, and 7 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-[2-(diethylamino)ethylcarbamoylamino]indazole-3-carboxamide is sourced from PubChem (CID 130299987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).