2-[3-acetyl-5-(pyridin-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide

C29H27ClFN7O4 — CID 139523328

IUPAC2-[3-acetyl-5-(pyridin-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)Nc3ccccn3)cc12
InChIInChI=1S/C29H27ClFN7O4/c1-17(39)28-21-13-19(34-29(42)35-24-7-2-3-12-32-24)8-11-23(21)38(36-28)16-26(41)37(20-9-10-20)15-25(40)33-14-18-5-4-6-22(30)27(18)31/h2-8,11-13,20H,9-10,14-16H2,1H3,(H,33,40)(H2,32,34,35,42)
InChIKeyOQKZFRBLKIDPHK-UHFFFAOYSA-N
MW592.03 g/mol
LogP4.38
Rot. Bonds10

About 2-[3-acetyl-5-(pyridin-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide

2-[3-acetyl-5-(pyridin-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (PubChem CID 139523328) has the molecular formula C29H27ClFN7O4 and a molecular weight of 592.03 g/mol. Its IUPAC name is 2-[3-acetyl-5-(pyridin-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[3-acetyl-5-(pyridin-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
PubChem CID139523328
Molecular FormulaC29H27ClFN7O4
Molecular Weight592.03 g/mol
Exact Mass591.18
IUPAC Name2-[3-acetyl-5-(pyridin-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)Nc3ccccn3)cc12
InChIInChI=1S/C29H27ClFN7O4/c1-17(39)28-21-13-19(34-29(42)35-24-7-2-3-12-32-24)8-11-23(21)38(36-28)16-26(41)37(20-9-10-20)15-25(40)33-14-18-5-4-6-22(30)27(18)31/h2-8,11-13,20H,9-10,14-16H2,1H3,(H,33,40)(H2,32,34,35,42)
InChIKeyOQKZFRBLKIDPHK-UHFFFAOYSA-N
XLogP4.38
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.03
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(pyridin-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[3-acetyl-5-(pyridin-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (CID 139523328) is 2-[3-acetyl-5-(pyridin-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[3-acetyl-5-(pyridin-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[3-acetyl-5-(pyridin-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)Nc3ccccn3)cc12.
What is the InChIKey of 2-[3-acetyl-5-(pyridin-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The InChIKey is OQKZFRBLKIDPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN7O4/c1-17(39)28-21-13-19(34-29(42)35-24-7-2-3-12-32-24)8-11-23(21)38(36-28)16-26(41)37(20-9-10-20)15-25(40)33-14-18-5-4-6-22(30)27(18)31/h2-8,11-13,20H,9-10,14-16H2,1H3,(H,33,40)(H2,32,34,35,42).
What are the key properties of 2-[3-acetyl-5-(pyridin-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
2-[3-acetyl-5-(pyridin-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide has a molecular weight of 592.03 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(pyridin-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is sourced from PubChem (CID 139523328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).