5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(1,1-difluoroethyl)pyridine-2-carboxylic acid

C29H29Cl2F2N3O5 — CID 138602362

IUPAC5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(1,1-difluoroethyl)pyridine-2-carboxylic acid
SMILESCC(F)(F)c1cc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)cnc1C(=O)O
InChIInChI=1S/C29H29Cl2F2N3O5/c1-27(32,33)19-10-17(11-35-24(19)26(37)38)39-15-28-4-7-29(8-5-28,9-6-28)40-14-18-23(36-41-25(18)16-2-3-16)22-20(30)12-34-13-21(22)31/h10-13,16H,2-9,14-15H2,1H3,(H,37,38)
InChIKeyDXJIDCXCBNRCAX-UHFFFAOYSA-N
MW608.47 g/mol
LogP7.81
Rot. Bonds10

About 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(1,1-difluoroethyl)pyridine-2-carboxylic acid

5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(1,1-difluoroethyl)pyridine-2-carboxylic acid (PubChem CID 138602362) has the molecular formula C29H29Cl2F2N3O5 and a molecular weight of 608.47 g/mol. Its IUPAC name is 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(1,1-difluoroethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(1,1-difluoroethyl)pyridine-2-carboxylic acid
PubChem CID138602362
Molecular FormulaC29H29Cl2F2N3O5
Molecular Weight608.47 g/mol
Exact Mass607.15
IUPAC Name5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(1,1-difluoroethyl)pyridine-2-carboxylic acid
SMILESCC(F)(F)c1cc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)cnc1C(=O)O
InChIInChI=1S/C29H29Cl2F2N3O5/c1-27(32,33)19-10-17(11-35-24(19)26(37)38)39-15-28-4-7-29(8-5-28,9-6-28)40-14-18-23(36-41-25(18)16-2-3-16)22-20(30)12-34-13-21(22)31/h10-13,16H,2-9,14-15H2,1H3,(H,37,38)
InChIKeyDXJIDCXCBNRCAX-UHFFFAOYSA-N
XLogP7.81
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.47
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(1,1-difluoroethyl)pyridine-2-carboxylic acid with MolForge

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Related Compounds

US10730863, Example 499
CID 138584472
US10730863, Example 98
CID 138584517
US10730863, Example 118
CID 138584646
US10730863, Example 101
CID 138584660
US10730863, Example 473
CID 138584821
US10730863, Example 102
CID 138585054
US10730863, Example 103
CID 138585086
US10730863, Example 490
CID 138602109
US10730863, Example 376
CID 138602140
US10730863, Example 527
CID 138602167
US10730863, Example 283
CID 138602225
US10730863, Example 320
CID 138602226

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(1,1-difluoroethyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(1,1-difluoroethyl)pyridine-2-carboxylic acid (CID 138602362) is 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(1,1-difluoroethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(1,1-difluoroethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(1,1-difluoroethyl)pyridine-2-carboxylic acid is CC(F)(F)c1cc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)cnc1C(=O)O.
What is the InChIKey of 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(1,1-difluoroethyl)pyridine-2-carboxylic acid?
The InChIKey is DXJIDCXCBNRCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2F2N3O5/c1-27(32,33)19-10-17(11-35-24(19)26(37)38)39-15-28-4-7-29(8-5-28,9-6-28)40-14-18-23(36-41-25(18)16-2-3-16)22-20(30)12-34-13-21(22)31/h10-13,16H,2-9,14-15H2,1H3,(H,37,38).
What are the key properties of 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(1,1-difluoroethyl)pyridine-2-carboxylic acid?
5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(1,1-difluoroethyl)pyridine-2-carboxylic acid has a molecular weight of 608.47 g/mol, XLogP of 7.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(1,1-difluoroethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 138602362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).