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

C28H27ClFN7O4 — CID 139523323

IUPAC2-[3-acetyl-5-(1H-pyrrol-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)Nc3ccc[nH]3)cc12
InChIInChI=1S/C28H27ClFN7O4/c1-16(38)27-20-12-18(33-28(41)34-23-6-3-11-31-23)7-10-22(20)37(35-27)15-25(40)36(19-8-9-19)14-24(39)32-13-17-4-2-5-21(29)26(17)30/h2-7,10-12,19,31H,8-9,13-15H2,1H3,(H,32,39)(H2,33,34,41)
InChIKeyQKRFNVBZMGWJPS-UHFFFAOYSA-N
MW580.02 g/mol
LogP4.31
Rot. Bonds10

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

2-[3-acetyl-5-(1H-pyrrol-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (PubChem CID 139523323) has the molecular formula C28H27ClFN7O4 and a molecular weight of 580.02 g/mol. Its IUPAC name is 2-[3-acetyl-5-(1H-pyrrol-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[3-acetyl-5-(1H-pyrrol-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
PubChem CID139523323
Molecular FormulaC28H27ClFN7O4
Molecular Weight580.02 g/mol
Exact Mass579.18
IUPAC Name2-[3-acetyl-5-(1H-pyrrol-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)Nc3ccc[nH]3)cc12
InChIInChI=1S/C28H27ClFN7O4/c1-16(38)27-20-12-18(33-28(41)34-23-6-3-11-31-23)7-10-22(20)37(35-27)15-25(40)36(19-8-9-19)14-24(39)32-13-17-4-2-5-21(29)26(17)30/h2-7,10-12,19,31H,8-9,13-15H2,1H3,(H,32,39)(H2,33,34,41)
InChIKeyQKRFNVBZMGWJPS-UHFFFAOYSA-N
XLogP4.31
TPSA141.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.02
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(1H-pyrrol-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[3-acetyl-5-(1H-pyrrol-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (CID 139523323) is 2-[3-acetyl-5-(1H-pyrrol-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-(1H-pyrrol-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[3-acetyl-5-(1H-pyrrol-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)Nc3ccc[nH]3)cc12.
What is the InChIKey of 2-[3-acetyl-5-(1H-pyrrol-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The InChIKey is QKRFNVBZMGWJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN7O4/c1-16(38)27-20-12-18(33-28(41)34-23-6-3-11-31-23)7-10-22(20)37(35-27)15-25(40)36(19-8-9-19)14-24(39)32-13-17-4-2-5-21(29)26(17)30/h2-7,10-12,19,31H,8-9,13-15H2,1H3,(H,32,39)(H2,33,34,41).
What are the key properties of 2-[3-acetyl-5-(1H-pyrrol-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
2-[3-acetyl-5-(1H-pyrrol-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide has a molecular weight of 580.02 g/mol, XLogP of 4.31, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(1H-pyrrol-2-ylcarbamoylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is sourced from PubChem (CID 139523323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).