methyl 3-acetyl-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-6-carboxylate

C26H26ClFN4O5 — CID 130322644

IUPACmethyl 3-acetyl-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(C)=O)nn(CC(=O)N[C@@H](CC3CC3)C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C26H26ClFN4O5/c1-14(33)24-18-9-8-16(26(36)37-2)11-21(18)32(31-24)13-22(34)30-20(10-15-6-7-15)25(35)29-12-17-4-3-5-19(27)23(17)28/h3-5,8-9,11,15,20H,6-7,10,12-13H2,1-2H3,(H,29,35)(H,30,34)/t20-/m0/s1
InChIKeyWUVQRUZFNIGXEW-FQEVSTJZSA-N
MW528.97 g/mol
LogP3.42
Rot. Bonds10

About methyl 3-acetyl-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-6-carboxylate

methyl 3-acetyl-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-6-carboxylate (PubChem CID 130322644) has the molecular formula C26H26ClFN4O5 and a molecular weight of 528.97 g/mol. Its IUPAC name is methyl 3-acetyl-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-6-carboxylate
PubChem CID130322644
Molecular FormulaC26H26ClFN4O5
Molecular Weight528.97 g/mol
Exact Mass528.16
IUPAC Namemethyl 3-acetyl-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(C)=O)nn(CC(=O)N[C@@H](CC3CC3)C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C26H26ClFN4O5/c1-14(33)24-18-9-8-16(26(36)37-2)11-21(18)32(31-24)13-22(34)30-20(10-15-6-7-15)25(35)29-12-17-4-3-5-19(27)23(17)28/h3-5,8-9,11,15,20H,6-7,10,12-13H2,1-2H3,(H,29,35)(H,30,34)/t20-/m0/s1
InChIKeyWUVQRUZFNIGXEW-FQEVSTJZSA-N
XLogP3.42
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.97
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-acetyl-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-6-carboxylate?
The IUPAC name of methyl 3-acetyl-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-6-carboxylate (CID 130322644) is methyl 3-acetyl-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-6-carboxylate.
What is the SMILES notation for methyl 3-acetyl-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-6-carboxylate?
The canonical SMILES for methyl 3-acetyl-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-6-carboxylate is COC(=O)c1ccc2c(C(C)=O)nn(CC(=O)N[C@@H](CC3CC3)C(=O)NCc3cccc(Cl)c3F)c2c1.
What is the InChIKey of methyl 3-acetyl-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-6-carboxylate?
The InChIKey is WUVQRUZFNIGXEW-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26ClFN4O5/c1-14(33)24-18-9-8-16(26(36)37-2)11-21(18)32(31-24)13-22(34)30-20(10-15-6-7-15)25(35)29-12-17-4-3-5-19(27)23(17)28/h3-5,8-9,11,15,20H,6-7,10,12-13H2,1-2H3,(H,29,35)(H,30,34)/t20-/m0/s1.
What are the key properties of methyl 3-acetyl-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-6-carboxylate?
methyl 3-acetyl-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-6-carboxylate has a molecular weight of 528.97 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-6-carboxylate is sourced from PubChem (CID 130322644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).