1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]oxypropyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C24H16F8N6O4 — CID 139452111

IUPAC1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]oxypropyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(C(CCOC(=O)c2cn(Cc3ccc(F)nc3)nc2C(F)(F)F)c2ccc(F)nc2)nc1C(F)(F)F
InChIInChI=1S/C24H16F8N6O4/c25-17-3-1-12(7-33-17)9-37-10-15(20(35-37)24(30,31)32)22(41)42-6-5-16(13-2-4-18(26)34-8-13)38-11-14(21(39)40)19(36-38)23(27,28)29/h1-4,7-8,10-11,16H,5-6,9H2,(H,39,40)
InChIKeyOJBQZDKZSZBWPP-UHFFFAOYSA-N
MW604.41 g/mol
LogP4.77
Rot. Bonds9

About 1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]oxypropyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]oxypropyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 139452111) has the molecular formula C24H16F8N6O4 and a molecular weight of 604.41 g/mol. Its IUPAC name is 1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]oxypropyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]oxypropyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID139452111
Molecular FormulaC24H16F8N6O4
Molecular Weight604.41 g/mol
Exact Mass604.11
IUPAC Name1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]oxypropyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(C(CCOC(=O)c2cn(Cc3ccc(F)nc3)nc2C(F)(F)F)c2ccc(F)nc2)nc1C(F)(F)F
InChIInChI=1S/C24H16F8N6O4/c25-17-3-1-12(7-33-17)9-37-10-15(20(35-37)24(30,31)32)22(41)42-6-5-16(13-2-4-18(26)34-8-13)38-11-14(21(39)40)19(36-38)23(27,28)29/h1-4,7-8,10-11,16H,5-6,9H2,(H,39,40)
InChIKeyOJBQZDKZSZBWPP-UHFFFAOYSA-N
XLogP4.77
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.41
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]oxypropyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]oxypropyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 139452111) is 1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]oxypropyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]oxypropyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]oxypropyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cn(C(CCOC(=O)c2cn(Cc3ccc(F)nc3)nc2C(F)(F)F)c2ccc(F)nc2)nc1C(F)(F)F.
What is the InChIKey of 1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]oxypropyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is OJBQZDKZSZBWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F8N6O4/c25-17-3-1-12(7-33-17)9-37-10-15(20(35-37)24(30,31)32)22(41)42-6-5-16(13-2-4-18(26)34-8-13)38-11-14(21(39)40)19(36-38)23(27,28)29/h1-4,7-8,10-11,16H,5-6,9H2,(H,39,40).
What are the key properties of 1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]oxypropyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]oxypropyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 604.41 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]oxypropyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 139452111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).