6-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoropyridine-3-carboxylic acid

C25H21Cl2F2N3O4 — CID 139345383

IUPAC6-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2(F)CC2)c(F)c1
InChIInChI=1S/C25H21Cl2F2N3O4/c26-16-2-1-3-17(27)20(16)21-15(22(36-31-21)25(29)4-5-25)11-35-19-8-14-6-13(19)10-32(14)23-18(28)7-12(9-30-23)24(33)34/h1-3,7,9,13-14,19H,4-6,8,10-11H2,(H,33,34)/t13-,14-,19+/m0/s1
InChIKeyVLLBGUUASUNGNX-CKFHNAJUSA-N
MW536.36 g/mol
LogP6.02
Rot. Bonds7

About 6-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoropyridine-3-carboxylic acid

6-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoropyridine-3-carboxylic acid (PubChem CID 139345383) has the molecular formula C25H21Cl2F2N3O4 and a molecular weight of 536.36 g/mol. Its IUPAC name is 6-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoropyridine-3-carboxylic acid
PubChem CID139345383
Molecular FormulaC25H21Cl2F2N3O4
Molecular Weight536.36 g/mol
Exact Mass535.09
IUPAC Name6-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2(F)CC2)c(F)c1
InChIInChI=1S/C25H21Cl2F2N3O4/c26-16-2-1-3-17(27)20(16)21-15(22(36-31-21)25(29)4-5-25)11-35-19-8-14-6-13(19)10-32(14)23-18(28)7-12(9-30-23)24(33)34/h1-3,7,9,13-14,19H,4-6,8,10-11H2,(H,33,34)/t13-,14-,19+/m0/s1
InChIKeyVLLBGUUASUNGNX-CKFHNAJUSA-N
XLogP6.02
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.36
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoropyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoropyridine-3-carboxylic acid?
The IUPAC name of 6-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoropyridine-3-carboxylic acid (CID 139345383) is 6-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoropyridine-3-carboxylic acid is O=C(O)c1cnc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2(F)CC2)c(F)c1.
What is the InChIKey of 6-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoropyridine-3-carboxylic acid?
The InChIKey is VLLBGUUASUNGNX-CKFHNAJUSA-N. The full InChI is InChI=1S/C25H21Cl2F2N3O4/c26-16-2-1-3-17(27)20(16)21-15(22(36-31-21)25(29)4-5-25)11-35-19-8-14-6-13(19)10-32(14)23-18(28)7-12(9-30-23)24(33)34/h1-3,7,9,13-14,19H,4-6,8,10-11H2,(H,33,34)/t13-,14-,19+/m0/s1.
What are the key properties of 6-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoropyridine-3-carboxylic acid?
6-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoropyridine-3-carboxylic acid has a molecular weight of 536.36 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 139345383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).