(1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

C31H32F3NO4 — CID 58379999

IUPAC(1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
SMILESCO[C@@H](c1cc(COc2cc(F)c3c(c2F)[C@@]2(CC3)C[C@@H]2C(=O)O)ccc1-c1cc(C)ncc1F)C(C)(C)C
InChIInChI=1S/C31H32F3NO4/c1-16-10-20(24(33)14-35-16)18-7-6-17(11-21(18)28(38-5)30(2,3)4)15-39-25-12-23(32)19-8-9-31(26(19)27(25)34)13-22(31)29(36)37/h6-7,10-12,14,22,28H,8-9,13,15H2,1-5H3,(H,36,37)/t22-,28+,31+/m1/s1
InChIKeyCGAOKSVNILKAQC-KKECWDTKSA-N
MW539.59 g/mol
LogP7.08
Rot. Bonds7

About (1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

(1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 58379999) has the molecular formula C31H32F3NO4 and a molecular weight of 539.59 g/mol. Its IUPAC name is (1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

Compound Name(1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
PubChem CID58379999
Molecular FormulaC31H32F3NO4
Molecular Weight539.59 g/mol
Exact Mass539.23
IUPAC Name(1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
SMILESCO[C@@H](c1cc(COc2cc(F)c3c(c2F)[C@@]2(CC3)C[C@@H]2C(=O)O)ccc1-c1cc(C)ncc1F)C(C)(C)C
InChIInChI=1S/C31H32F3NO4/c1-16-10-20(24(33)14-35-16)18-7-6-17(11-21(18)28(38-5)30(2,3)4)15-39-25-12-23(32)19-8-9-31(26(19)27(25)34)13-22(31)29(36)37/h6-7,10-12,14,22,28H,8-9,13,15H2,1-5H3,(H,36,37)/t22-,28+,31+/m1/s1
InChIKeyCGAOKSVNILKAQC-KKECWDTKSA-N
XLogP7.08
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The IUPAC name of (1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (CID 58379999) is (1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.
What is the SMILES notation for (1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The canonical SMILES for (1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is CO[C@@H](c1cc(COc2cc(F)c3c(c2F)[C@@]2(CC3)C[C@@H]2C(=O)O)ccc1-c1cc(C)ncc1F)C(C)(C)C.
What is the InChIKey of (1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is CGAOKSVNILKAQC-KKECWDTKSA-N. The full InChI is InChI=1S/C31H32F3NO4/c1-16-10-20(24(33)14-35-16)18-7-6-17(11-21(18)28(38-5)30(2,3)4)15-39-25-12-23(32)19-8-9-31(26(19)27(25)34)13-22(31)29(36)37/h6-7,10-12,14,22,28H,8-9,13,15H2,1-5H3,(H,36,37)/t22-,28+,31+/m1/s1.
What are the key properties of (1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
(1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 539.59 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 58379999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).