ethyl 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]acetyl]amino]-5-fluorobenzoate

C30H25ClF2N4O5 — CID 118063635

IUPACethyl 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]acetyl]amino]-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)cc(NC(=O)CN(Cc2ccccc2F)C(=O)c2nn(C)c3c2COc2ccc(Cl)cc2-3)c1
InChIInChI=1S/C30H25ClF2N4O5/c1-3-41-30(40)18-10-20(32)13-21(11-18)34-26(38)15-37(14-17-6-4-5-7-24(17)33)29(39)27-23-16-42-25-9-8-19(31)12-22(25)28(23)36(2)35-27/h4-13H,3,14-16H2,1-2H3,(H,34,38)
InChIKeyVFAWVZDTHOPTKK-UHFFFAOYSA-N
MW595.00 g/mol
LogP5.37
Rot. Bonds8

About ethyl 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]acetyl]amino]-5-fluorobenzoate

ethyl 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]acetyl]amino]-5-fluorobenzoate (PubChem CID 118063635) has the molecular formula C30H25ClF2N4O5 and a molecular weight of 595.00 g/mol. Its IUPAC name is ethyl 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]acetyl]amino]-5-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]acetyl]amino]-5-fluorobenzoate
PubChem CID118063635
Molecular FormulaC30H25ClF2N4O5
Molecular Weight595.00 g/mol
Exact Mass594.15
IUPAC Nameethyl 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]acetyl]amino]-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)cc(NC(=O)CN(Cc2ccccc2F)C(=O)c2nn(C)c3c2COc2ccc(Cl)cc2-3)c1
InChIInChI=1S/C30H25ClF2N4O5/c1-3-41-30(40)18-10-20(32)13-21(11-18)34-26(38)15-37(14-17-6-4-5-7-24(17)33)29(39)27-23-16-42-25-9-8-19(31)12-22(25)28(23)36(2)35-27/h4-13H,3,14-16H2,1-2H3,(H,34,38)
InChIKeyVFAWVZDTHOPTKK-UHFFFAOYSA-N
XLogP5.37
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.00
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]acetyl]amino]-5-fluorobenzoate with MolForge

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Related Compounds

8-chloro-N-[(2-fluorophenyl)methyl]-1-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657512
4-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]methyl]-3-fluorobenzoic acid
CID 118063506
N-[2-(5-acetyl-2-fluoroanilino)-2-oxoethyl]-9-chloro-N-[(2-fluorophenyl)methyl]-1-methyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide
CID 118063566
8-chloro-N-[2-[5-(dihydroxymethyl)-2-fluoroanilino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 134293956
3-[[2-[benzyl-(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]acetyl]amino]-4-fluorobenzoic acid
CID 118063879
methyl 3-fluoro-4-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]ethoxy]benzoate
CID 118063580
2-[(8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2,5-difluorophenyl)methyl]amino]acetic acid
CID 122663063
8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657499
8-bromo-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide
CID 122657516
N-ethyl-N-(2-ethylphenyl)-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 22516984
N-(4-ethoxyphenyl)-N-ethyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 22516883
N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]acetamide
CID 4818793

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]acetyl]amino]-5-fluorobenzoate?
The IUPAC name of ethyl 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]acetyl]amino]-5-fluorobenzoate (CID 118063635) is ethyl 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]acetyl]amino]-5-fluorobenzoate.
What is the SMILES notation for ethyl 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]acetyl]amino]-5-fluorobenzoate?
The canonical SMILES for ethyl 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]acetyl]amino]-5-fluorobenzoate is CCOC(=O)c1cc(F)cc(NC(=O)CN(Cc2ccccc2F)C(=O)c2nn(C)c3c2COc2ccc(Cl)cc2-3)c1.
What is the InChIKey of ethyl 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]acetyl]amino]-5-fluorobenzoate?
The InChIKey is VFAWVZDTHOPTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF2N4O5/c1-3-41-30(40)18-10-20(32)13-21(11-18)34-26(38)15-37(14-17-6-4-5-7-24(17)33)29(39)27-23-16-42-25-9-8-19(31)12-22(25)28(23)36(2)35-27/h4-13H,3,14-16H2,1-2H3,(H,34,38).
What are the key properties of ethyl 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]acetyl]amino]-5-fluorobenzoate?
ethyl 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]acetyl]amino]-5-fluorobenzoate has a molecular weight of 595.00 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]acetyl]amino]-5-fluorobenzoate is sourced from PubChem (CID 118063635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).