(1'R,4R)-5-fluoro-6-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid

C32H35F2NO4 — CID 58380191

IUPAC(1'R,4R)-5-fluoro-6-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
SMILESCO[C@@H](c1cc(COc2ccc3c(c2F)[C@]2(CCC3)C[C@H]2C(=O)O)ccc1-c1cc(C)ncc1F)C(C)(C)C
InChIInChI=1S/C32H35F2NO4/c1-18-13-22(25(33)16-35-18)21-10-8-19(14-23(21)29(38-5)31(2,3)4)17-39-26-11-9-20-7-6-12-32(27(20)28(26)34)15-24(32)30(36)37/h8-11,13-14,16,24,29H,6-7,12,15,17H2,1-5H3,(H,36,37)/t24-,29-,32+/m0/s1
InChIKeyTYAPCQRDAQHNKF-OMLWRBBXSA-N
MW535.63 g/mol
LogP7.33
Rot. Bonds7

About (1'R,4R)-5-fluoro-6-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid

(1'R,4R)-5-fluoro-6-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 58380191) has the molecular formula C32H35F2NO4 and a molecular weight of 535.63 g/mol. Its IUPAC name is (1'R,4R)-5-fluoro-6-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

Compound Name(1'R,4R)-5-fluoro-6-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
PubChem CID58380191
Molecular FormulaC32H35F2NO4
Molecular Weight535.63 g/mol
Exact Mass535.25
IUPAC Name(1'R,4R)-5-fluoro-6-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
SMILESCO[C@@H](c1cc(COc2ccc3c(c2F)[C@]2(CCC3)C[C@H]2C(=O)O)ccc1-c1cc(C)ncc1F)C(C)(C)C
InChIInChI=1S/C32H35F2NO4/c1-18-13-22(25(33)16-35-18)21-10-8-19(14-23(21)29(38-5)31(2,3)4)17-39-26-11-9-20-7-6-12-32(27(20)28(26)34)15-24(32)30(36)37/h8-11,13-14,16,24,29H,6-7,12,15,17H2,1-5H3,(H,36,37)/t24-,29-,32+/m0/s1
InChIKeyTYAPCQRDAQHNKF-OMLWRBBXSA-N
XLogP7.33
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'R,4R)-5-fluoro-6-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,4R)-5-fluoro-6-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
The IUPAC name of (1'R,4R)-5-fluoro-6-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (CID 58380191) is (1'R,4R)-5-fluoro-6-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid.
What is the SMILES notation for (1'R,4R)-5-fluoro-6-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
The canonical SMILES for (1'R,4R)-5-fluoro-6-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is CO[C@@H](c1cc(COc2ccc3c(c2F)[C@]2(CCC3)C[C@H]2C(=O)O)ccc1-c1cc(C)ncc1F)C(C)(C)C.
What is the InChIKey of (1'R,4R)-5-fluoro-6-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is TYAPCQRDAQHNKF-OMLWRBBXSA-N. The full InChI is InChI=1S/C32H35F2NO4/c1-18-13-22(25(33)16-35-18)21-10-8-19(14-23(21)29(38-5)31(2,3)4)17-39-26-11-9-20-7-6-12-32(27(20)28(26)34)15-24(32)30(36)37/h8-11,13-14,16,24,29H,6-7,12,15,17H2,1-5H3,(H,36,37)/t24-,29-,32+/m0/s1.
What are the key properties of (1'R,4R)-5-fluoro-6-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
(1'R,4R)-5-fluoro-6-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 535.63 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4R)-5-fluoro-6-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 58380191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).