1-[4-[4-[4-[[2-(3-fluorophenyl)-4-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C31H24FN3O3 — CID 52915074

IUPAC1-[4-[4-[4-[[2-(3-fluorophenyl)-4-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Nc1ccnc(-c2cccc(F)c2)c1
InChIInChI=1S/C31H24FN3O3/c1-19-28(34-26-13-16-33-27(18-26)23-3-2-4-25(32)17-23)29(38-35-19)22-7-5-20(6-8-22)21-9-11-24(12-10-21)31(14-15-31)30(36)37/h2-13,16-18H,14-15H2,1H3,(H,33,34)(H,36,37)
InChIKeyOQUBNLIGOFQPJV-UHFFFAOYSA-N
MW505.55 g/mol
LogP7.38
Rot. Bonds7

About 1-[4-[4-[4-[[2-(3-fluorophenyl)-4-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[[2-(3-fluorophenyl)-4-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 52915074) has the molecular formula C31H24FN3O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is 1-[4-[4-[4-[[2-(3-fluorophenyl)-4-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[4-[[2-(3-fluorophenyl)-4-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID52915074
Molecular FormulaC31H24FN3O3
Molecular Weight505.55 g/mol
Exact Mass505.18
IUPAC Name1-[4-[4-[4-[[2-(3-fluorophenyl)-4-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Nc1ccnc(-c2cccc(F)c2)c1
InChIInChI=1S/C31H24FN3O3/c1-19-28(34-26-13-16-33-27(18-26)23-3-2-4-25(32)17-23)29(38-35-19)22-7-5-20(6-8-22)21-9-11-24(12-10-21)31(14-15-31)30(36)37/h2-13,16-18H,14-15H2,1H3,(H,33,34)(H,36,37)
InChIKeyOQUBNLIGOFQPJV-UHFFFAOYSA-N
XLogP7.38
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-(3,5-Dimethyl-1,2-oxazol-4-yl)-4-(2-fluoroanilino)quinoline-3-carboxylic acid
CID 71450297
2-[6-[4-[4-[1-(2-Fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid
CID 50923255
Ethyl 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetate
CID 50924568
2-[4-[5-[4-[1-(2-Fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetic acid
CID 50924569
1-[4-[4-[3-Methyl-4-[[6-[2-(trifluoromethyl)phenyl]pyridin-2-yl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51347125
1-[4-[4-[3-Methyl-4-[[5-[4-(trifluoromethyl)phenyl]pyridin-3-yl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51347569
1-[4-[4-[3-Methyl-4-[[6-[3-(trifluoromethyl)phenyl]pyridin-2-yl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51348896
1-[4-[4-[4-[[6-[(2-Fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51349162
1-[4-[4-[4-[[6-[(3-Fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51349163
1-[4-[4-[4-[[6-[(4-Fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51349164
1-[4-[4-[4-[[6-(3-Fluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51349302
1-[4-[4-[4-[[6-(2-Fluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51349304

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[[2-(3-fluorophenyl)-4-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-[[2-(3-fluorophenyl)-4-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 52915074) is 1-[4-[4-[4-[[2-(3-fluorophenyl)-4-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[4-[[2-(3-fluorophenyl)-4-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-[[2-(3-fluorophenyl)-4-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Nc1ccnc(-c2cccc(F)c2)c1.
What is the InChIKey of 1-[4-[4-[4-[[2-(3-fluorophenyl)-4-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is OQUBNLIGOFQPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN3O3/c1-19-28(34-26-13-16-33-27(18-26)23-3-2-4-25(32)17-23)29(38-35-19)22-7-5-20(6-8-22)21-9-11-24(12-10-21)31(14-15-31)30(36)37/h2-13,16-18H,14-15H2,1H3,(H,33,34)(H,36,37).
What are the key properties of 1-[4-[4-[4-[[2-(3-fluorophenyl)-4-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-[[2-(3-fluorophenyl)-4-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 505.55 g/mol, XLogP of 7.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[[2-(3-fluorophenyl)-4-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 52915074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).