1-(cyclobutylamino)-4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylic acid

C20H18FN3O4 — CID 174562725

IUPAC1-(cyclobutylamino)-4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylic acid
SMILESCc1onc(-c2ccc(F)cc2)c1C(=O)c1cc(C(=O)O)n(NC2CCC2)c1
InChIInChI=1S/C20H18FN3O4/c1-11-17(18(23-28-11)12-5-7-14(21)8-6-12)19(25)13-9-16(20(26)27)24(10-13)22-15-3-2-4-15/h5-10,15,22H,2-4H2,1H3,(H,26,27)
InChIKeyCLSWUJHEWCPDSH-UHFFFAOYSA-N
MW383.38 g/mol
LogP3.62
Rot. Bonds6

About 1-(cyclobutylamino)-4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylic acid

1-(cyclobutylamino)-4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylic acid (PubChem CID 174562725) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is 1-(cyclobutylamino)-4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(cyclobutylamino)-4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylic acid
PubChem CID174562725
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Name1-(cyclobutylamino)-4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylic acid
SMILESCc1onc(-c2ccc(F)cc2)c1C(=O)c1cc(C(=O)O)n(NC2CCC2)c1
InChIInChI=1S/C20H18FN3O4/c1-11-17(18(23-28-11)12-5-7-14(21)8-6-12)19(25)13-9-16(20(26)27)24(10-13)22-15-3-2-4-15/h5-10,15,22H,2-4H2,1H3,(H,26,27)
InChIKeyCLSWUJHEWCPDSH-UHFFFAOYSA-N
XLogP3.62
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)-5-methyl-N-(4-phenylcyclohexyl)-1,2-oxazole-4-carboxamide
CID 39128435
2-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]acetic acid
CID 174562736
3-(4-fluorophenyl)-5-methyl-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-1,2-oxazole-4-carboxamide
CID 35261820
3-(4-fluorophenyl)-5-methyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1,2-oxazole-4-carboxamide
CID 35261814
(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 39139703
5-methyl-3-phenyl-N-piperidin-3-yl-1,2-oxazole-4-carboxamide
CID 119427087
[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone
CID 139004488
3-(4-fluorophenyl)-5-methyl-N-(1,3-thiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 35998393
4-[1-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 161207419
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 95145108
N-benzyl-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805807
3-(4-fluorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 55608245

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylamino)-4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-(cyclobutylamino)-4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylic acid (CID 174562725) is 1-(cyclobutylamino)-4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(cyclobutylamino)-4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(cyclobutylamino)-4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylic acid is Cc1onc(-c2ccc(F)cc2)c1C(=O)c1cc(C(=O)O)n(NC2CCC2)c1.
What is the InChIKey of 1-(cyclobutylamino)-4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylic acid?
The InChIKey is CLSWUJHEWCPDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4/c1-11-17(18(23-28-11)12-5-7-14(21)8-6-12)19(25)13-9-16(20(26)27)24(10-13)22-15-3-2-4-15/h5-10,15,22H,2-4H2,1H3,(H,26,27).
What are the key properties of 1-(cyclobutylamino)-4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylic acid?
1-(cyclobutylamino)-4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylic acid has a molecular weight of 383.38 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylamino)-4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 174562725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).