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

C27H26Cl2FN3O3 — CID 138471110

IUPAC4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-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]2OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)N1c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C27H26Cl2FN3O3/c1-13-20-9-18(33(13)17-4-5-19(27(34)35)23(30)10-17)11-25(20)36-12-16-8-24(32-31-16)26-21(28)6-15(7-22(26)29)14-2-3-14/h4-8,10,13-14,18,20,25H,2-3,9,11-12H2,1H3,(H,31,32)(H,34,35)/t13-,18+,20+,25-/m1/s1
InChIKeyDSZUMJPCJPLFTN-OFDKLFKSSA-N
MW530.43 g/mol
LogP6.67
Rot. Bonds7

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

4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid (PubChem CID 138471110) has the molecular formula C27H26Cl2FN3O3 and a molecular weight of 530.43 g/mol. Its IUPAC name is 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-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-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
PubChem CID138471110
Molecular FormulaC27H26Cl2FN3O3
Molecular Weight530.43 g/mol
Exact Mass529.13
IUPAC Name4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-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]2OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)N1c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C27H26Cl2FN3O3/c1-13-20-9-18(33(13)17-4-5-19(27(34)35)23(30)10-17)11-25(20)36-12-16-8-24(32-31-16)26-21(28)6-15(7-22(26)29)14-2-3-14/h4-8,10,13-14,18,20,25H,2-3,9,11-12H2,1H3,(H,31,32)(H,34,35)/t13-,18+,20+,25-/m1/s1
InChIKeyDSZUMJPCJPLFTN-OFDKLFKSSA-N
XLogP6.67
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-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-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid (CID 138471110) is 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-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-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-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-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-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]2OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)N1c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid?
The InChIKey is DSZUMJPCJPLFTN-OFDKLFKSSA-N. The full InChI is InChI=1S/C27H26Cl2FN3O3/c1-13-20-9-18(33(13)17-4-5-19(27(34)35)23(30)10-17)11-25(20)36-12-16-8-24(32-31-16)26-21(28)6-15(7-22(26)29)14-2-3-14/h4-8,10,13-14,18,20,25H,2-3,9,11-12H2,1H3,(H,31,32)(H,34,35)/t13-,18+,20+,25-/m1/s1.
What are the key properties of 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid?
4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-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 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 138471110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).