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

C31H24FN3O3 — CID 52915071

IUPAC1-[4-[4-[4-[[5-(3-fluorophenyl)-3-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)c1Nc1cncc(-c2cccc(F)c2)c1
InChIInChI=1S/C31H24FN3O3/c1-19-28(34-27-16-24(17-33-18-27)23-3-2-4-26(32)15-23)29(38-35-19)22-7-5-20(6-8-22)21-9-11-25(12-10-21)31(13-14-31)30(36)37/h2-12,15-18,34H,13-14H2,1H3,(H,36,37)
InChIKeyMXYSPNDVBCYULI-UHFFFAOYSA-N
MW505.55 g/mol
LogP7.38
Rot. Bonds7

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

1-[4-[4-[4-[[5-(3-fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 52915071) has the molecular formula C31H24FN3O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is 1-[4-[4-[4-[[5-(3-fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[4-[[5-(3-fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID52915071
Molecular FormulaC31H24FN3O3
Molecular Weight505.55 g/mol
Exact Mass505.18
IUPAC Name1-[4-[4-[4-[[5-(3-fluorophenyl)-3-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)c1Nc1cncc(-c2cccc(F)c2)c1
InChIInChI=1S/C31H24FN3O3/c1-19-28(34-27-16-24(17-33-18-27)23-3-2-4-26(32)15-23)29(38-35-19)22-7-5-20(6-8-22)21-9-11-25(12-10-21)31(13-14-31)30(36)37/h2-12,15-18,34H,13-14H2,1H3,(H,36,37)
InChIKeyMXYSPNDVBCYULI-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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[[5-(3-fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-[[5-(3-fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 52915071) is 1-[4-[4-[4-[[5-(3-fluorophenyl)-3-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-[[5-(3-fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-[[5-(3-fluorophenyl)-3-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)c1Nc1cncc(-c2cccc(F)c2)c1.
What is the InChIKey of 1-[4-[4-[4-[[5-(3-fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is MXYSPNDVBCYULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN3O3/c1-19-28(34-27-16-24(17-33-18-27)23-3-2-4-26(32)15-23)29(38-35-19)22-7-5-20(6-8-22)21-9-11-25(12-10-21)31(13-14-31)30(36)37/h2-12,15-18,34H,13-14H2,1H3,(H,36,37).
What are the key properties of 1-[4-[4-[4-[[5-(3-fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-[[5-(3-fluorophenyl)-3-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-[[5-(3-fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 52915071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).