4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid

C27H26Cl2FN3O3 — CID 138485890

IUPAC4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
SMILESC[C@@H]1[C@@H]2C[C@@H](C[C@H]2OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)N1c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C27H26Cl2FN3O3/c1-14-19-9-17(32(14)16-7-8-18(27(34)35)23(30)10-16)11-25(19)36-13-24-20(15-5-6-15)12-31-33(24)26-21(28)3-2-4-22(26)29/h2-4,7-8,10,12,14-15,17,19,25H,5-6,9,11,13H2,1H3,(H,34,35)/t14-,17+,19+,25-/m1/s1
InChIKeyOJQXRVVEUYFYND-ABZZANSASA-N
MW530.43 g/mol
LogP6.47
Rot. Bonds7

About 4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid

4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid (PubChem CID 138485890) has the molecular formula C27H26Cl2FN3O3 and a molecular weight of 530.43 g/mol. Its IUPAC name is 4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
PubChem CID138485890
Molecular FormulaC27H26Cl2FN3O3
Molecular Weight530.43 g/mol
Exact Mass529.13
IUPAC Name4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
SMILESC[C@@H]1[C@@H]2C[C@@H](C[C@H]2OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)N1c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C27H26Cl2FN3O3/c1-14-19-9-17(32(14)16-7-8-18(27(34)35)23(30)10-16)11-25(19)36-13-24-20(15-5-6-15)12-31-33(24)26-21(28)3-2-4-22(26)29/h2-4,7-8,10,12,14-15,17,19,25H,5-6,9,11,13H2,1H3,(H,34,35)/t14-,17+,19+,25-/m1/s1
InChIKeyOJQXRVVEUYFYND-ABZZANSASA-N
XLogP6.47
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid (CID 138485890) is 4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid is C[C@@H]1[C@@H]2C[C@@H](C[C@H]2OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)N1c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid?
The InChIKey is OJQXRVVEUYFYND-ABZZANSASA-N. The full InChI is InChI=1S/C27H26Cl2FN3O3/c1-14-19-9-17(32(14)16-7-8-18(27(34)35)23(30)10-16)11-25(19)36-13-24-20(15-5-6-15)12-31-33(24)26-21(28)3-2-4-22(26)29/h2-4,7-8,10,12,14-15,17,19,25H,5-6,9,11,13H2,1H3,(H,34,35)/t14-,17+,19+,25-/m1/s1.
What are the key properties of 4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid?
4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid has a molecular weight of 530.43 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 138485890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).