3-[[2-[benzyl-(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]acetyl]amino]-4-fluorobenzoic acid

C28H22F2N4O5 — CID 118063879

IUPAC3-[[2-[benzyl-(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]acetyl]amino]-4-fluorobenzoic acid
SMILESCn1nc(C(=O)N(CC(=O)Nc2cc(C(=O)O)ccc2F)Cc2ccccc2)c2c1-c1cc(F)ccc1OC2
InChIInChI=1S/C28H22F2N4O5/c1-33-26-19-12-18(29)8-10-23(19)39-15-20(26)25(32-33)27(36)34(13-16-5-3-2-4-6-16)14-24(35)31-22-11-17(28(37)38)7-9-21(22)30/h2-12H,13-15H2,1H3,(H,31,35)(H,37,38)
InChIKeyKVOGLRAFJSWVJO-UHFFFAOYSA-N
MW532.50 g/mol
LogP4.24
Rot. Bonds7

About 3-[[2-[benzyl-(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]acetyl]amino]-4-fluorobenzoic acid

3-[[2-[benzyl-(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]acetyl]amino]-4-fluorobenzoic acid (PubChem CID 118063879) has the molecular formula C28H22F2N4O5 and a molecular weight of 532.50 g/mol. Its IUPAC name is 3-[[2-[benzyl-(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]acetyl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[2-[benzyl-(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]acetyl]amino]-4-fluorobenzoic acid
PubChem CID118063879
Molecular FormulaC28H22F2N4O5
Molecular Weight532.50 g/mol
Exact Mass532.16
IUPAC Name3-[[2-[benzyl-(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]acetyl]amino]-4-fluorobenzoic acid
SMILESCn1nc(C(=O)N(CC(=O)Nc2cc(C(=O)O)ccc2F)Cc2ccccc2)c2c1-c1cc(F)ccc1OC2
InChIInChI=1S/C28H22F2N4O5/c1-33-26-19-12-18(29)8-10-23(19)39-15-20(26)25(32-33)27(36)34(13-16-5-3-2-4-6-16)14-24(35)31-22-11-17(28(37)38)7-9-21(22)30/h2-12H,13-15H2,1H3,(H,31,35)(H,37,38)
InChIKeyKVOGLRAFJSWVJO-UHFFFAOYSA-N
XLogP4.24
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[benzyl-(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]acetyl]amino]-4-fluorobenzoic acid with MolForge

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Related Compounds

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
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-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
2-[(8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2,5-difluorophenyl)methyl]amino]acetic acid
CID 122663063
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
N-(2-acetamidoethyl)-N-benzyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657485
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
2-[benzyl(ethyl)amino]-N-(2,5-difluorophenyl)acetamide
CID 8541615
8-chloro-N-[(5-chloro-3-pyridinyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 160847331
N-(2-acetamidoethyl)-N-benzyl-8-bromo-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxamide
CID 155567642
N,1-dimethyl-N-propyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 53015641
N-(2,5-difluorophenyl)-2-(8-methyl-4H-chromeno[3,4-d]pyrazol-1-yl)acetamide
CID 20882220

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[benzyl-(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]acetyl]amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[[2-[benzyl-(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]acetyl]amino]-4-fluorobenzoic acid (CID 118063879) is 3-[[2-[benzyl-(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]acetyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[2-[benzyl-(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]acetyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[2-[benzyl-(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]acetyl]amino]-4-fluorobenzoic acid is Cn1nc(C(=O)N(CC(=O)Nc2cc(C(=O)O)ccc2F)Cc2ccccc2)c2c1-c1cc(F)ccc1OC2.
What is the InChIKey of 3-[[2-[benzyl-(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]acetyl]amino]-4-fluorobenzoic acid?
The InChIKey is KVOGLRAFJSWVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N4O5/c1-33-26-19-12-18(29)8-10-23(19)39-15-20(26)25(32-33)27(36)34(13-16-5-3-2-4-6-16)14-24(35)31-22-11-17(28(37)38)7-9-21(22)30/h2-12H,13-15H2,1H3,(H,31,35)(H,37,38).
What are the key properties of 3-[[2-[benzyl-(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]acetyl]amino]-4-fluorobenzoic acid?
3-[[2-[benzyl-(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]acetyl]amino]-4-fluorobenzoic acid has a molecular weight of 532.50 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[benzyl-(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]acetyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 118063879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).