5-[3-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-6-methoxypyridine-3-carboxylic acid

C30H25Cl3FN3O5 — CID 167134331

IUPAC5-[3-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-6-methoxypyridine-3-carboxylic acid
SMILESCOc1ncc(C(=O)O)cc1C1CC(O)(c2ccc(OCc3c(C4CC4)cnn3-c3c(Cl)cc(F)cc3Cl)cc2Cl)C1
InChIInChI=1S/C30H25Cl3FN3O5/c1-41-28-20(6-16(12-35-28)29(38)39)17-10-30(40,11-17)22-5-4-19(9-23(22)31)42-14-26-21(15-2-3-15)13-36-37(26)27-24(32)7-18(34)8-25(27)33/h4-9,12-13,15,17,40H,2-3,10-11,14H2,1H3,(H,38,39)
InChIKeyWBJIPFNAJXAEGQ-UHFFFAOYSA-N
MW632.90 g/mol
LogP7.30
Rot. Bonds9

About 5-[3-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-6-methoxypyridine-3-carboxylic acid

5-[3-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-6-methoxypyridine-3-carboxylic acid (PubChem CID 167134331) has the molecular formula C30H25Cl3FN3O5 and a molecular weight of 632.90 g/mol. Its IUPAC name is 5-[3-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-6-methoxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-6-methoxypyridine-3-carboxylic acid
PubChem CID167134331
Molecular FormulaC30H25Cl3FN3O5
Molecular Weight632.90 g/mol
Exact Mass631.08
IUPAC Name5-[3-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-6-methoxypyridine-3-carboxylic acid
SMILESCOc1ncc(C(=O)O)cc1C1CC(O)(c2ccc(OCc3c(C4CC4)cnn3-c3c(Cl)cc(F)cc3Cl)cc2Cl)C1
InChIInChI=1S/C30H25Cl3FN3O5/c1-41-28-20(6-16(12-35-28)29(38)39)17-10-30(40,11-17)22-5-4-19(9-23(22)31)42-14-26-21(15-2-3-15)13-36-37(26)27-24(32)7-18(34)8-25(27)33/h4-9,12-13,15,17,40H,2-3,10-11,14H2,1H3,(H,38,39)
InChIKeyWBJIPFNAJXAEGQ-UHFFFAOYSA-N
XLogP7.30
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.90
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[3-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-6-methoxypyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-6-methoxypyridine-3-carboxylic acid?
The IUPAC name of 5-[3-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-6-methoxypyridine-3-carboxylic acid (CID 167134331) is 5-[3-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-6-methoxypyridine-3-carboxylic acid.
What is the SMILES notation for 5-[3-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-6-methoxypyridine-3-carboxylic acid?
The canonical SMILES for 5-[3-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-6-methoxypyridine-3-carboxylic acid is COc1ncc(C(=O)O)cc1C1CC(O)(c2ccc(OCc3c(C4CC4)cnn3-c3c(Cl)cc(F)cc3Cl)cc2Cl)C1.
What is the InChIKey of 5-[3-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-6-methoxypyridine-3-carboxylic acid?
The InChIKey is WBJIPFNAJXAEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl3FN3O5/c1-41-28-20(6-16(12-35-28)29(38)39)17-10-30(40,11-17)22-5-4-19(9-23(22)31)42-14-26-21(15-2-3-15)13-36-37(26)27-24(32)7-18(34)8-25(27)33/h4-9,12-13,15,17,40H,2-3,10-11,14H2,1H3,(H,38,39).
What are the key properties of 5-[3-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-6-methoxypyridine-3-carboxylic acid?
5-[3-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-6-methoxypyridine-3-carboxylic acid has a molecular weight of 632.90 g/mol, XLogP of 7.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-6-methoxypyridine-3-carboxylic acid is sourced from PubChem (CID 167134331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).