N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3-fluorobenzamide

C30H28ClF2N5O4 — CID 139523332

IUPACN-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3-fluorobenzamide
SMILESCC(O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)c3cccc(F)c3)cc12
InChIInChI=1S/C30H28ClF2N5O4/c1-17(39)29-23-13-21(35-30(42)18-4-2-6-20(32)12-18)8-11-25(23)38(36-29)16-27(41)37(22-9-10-22)15-26(40)34-14-19-5-3-7-24(31)28(19)33/h2-8,11-13,17,22,39H,9-10,14-16H2,1H3,(H,34,40)(H,35,42)
InChIKeyNKFLTCNLYGZCLL-UHFFFAOYSA-N
MW596.03 g/mol
LogP4.58
Rot. Bonds10

About N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3-fluorobenzamide

N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3-fluorobenzamide (PubChem CID 139523332) has the molecular formula C30H28ClF2N5O4 and a molecular weight of 596.03 g/mol. Its IUPAC name is N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3-fluorobenzamide
PubChem CID139523332
Molecular FormulaC30H28ClF2N5O4
Molecular Weight596.03 g/mol
Exact Mass595.18
IUPAC NameN-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3-fluorobenzamide
SMILESCC(O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)c3cccc(F)c3)cc12
InChIInChI=1S/C30H28ClF2N5O4/c1-17(39)29-23-13-21(35-30(42)18-4-2-6-20(32)12-18)8-11-25(23)38(36-29)16-27(41)37(22-9-10-22)15-26(40)34-14-19-5-3-7-24(31)28(19)33/h2-8,11-13,17,22,39H,9-10,14-16H2,1H3,(H,34,40)(H,35,42)
InChIKeyNKFLTCNLYGZCLL-UHFFFAOYSA-N
XLogP4.58
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.03
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3-fluorobenzamide?
The IUPAC name of N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3-fluorobenzamide (CID 139523332) is N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3-fluorobenzamide?
The canonical SMILES for N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3-fluorobenzamide is CC(O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)c3cccc(F)c3)cc12.
What is the InChIKey of N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3-fluorobenzamide?
The InChIKey is NKFLTCNLYGZCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF2N5O4/c1-17(39)29-23-13-21(35-30(42)18-4-2-6-20(32)12-18)8-11-25(23)38(36-29)16-27(41)37(22-9-10-22)15-26(40)34-14-19-5-3-7-24(31)28(19)33/h2-8,11-13,17,22,39H,9-10,14-16H2,1H3,(H,34,40)(H,35,42).
What are the key properties of N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3-fluorobenzamide?
N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3-fluorobenzamide has a molecular weight of 596.03 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3-fluorobenzamide is sourced from PubChem (CID 139523332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).