5-[[4-(3-chloro-6-methoxy-2-pyridinyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

C32H33ClFNO4 — CID 67360493

IUPAC5-[[4-(3-chloro-6-methoxy-2-pyridinyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
SMILESCOc1ccc(Cl)c(-c2ccc(COc3ccc4c(c3F)C3(CC4)CC3C(=O)O)cc2[C@@H]2CCCC2(C)C)n1
InChIInChI=1S/C32H33ClFNO4/c1-31(2)13-4-5-22(31)21-15-18(6-8-20(21)29-24(33)9-11-26(35-29)38-3)17-39-25-10-7-19-12-14-32(27(19)28(25)34)16-23(32)30(36)37/h6-11,15,22-23H,4-5,12-14,16-17H2,1-3H3,(H,36,37)/t22-,23?,32?/m0/s1
InChIKeySQWSNHBMFIGJAI-QVJCTKNFSA-N
MW550.07 g/mol
LogP7.71
Rot. Bonds7

About 5-[[4-(3-chloro-6-methoxy-2-pyridinyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

5-[[4-(3-chloro-6-methoxy-2-pyridinyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 67360493) has the molecular formula C32H33ClFNO4 and a molecular weight of 550.07 g/mol. Its IUPAC name is 5-[[4-(3-chloro-6-methoxy-2-pyridinyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(3-chloro-6-methoxy-2-pyridinyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
PubChem CID67360493
Molecular FormulaC32H33ClFNO4
Molecular Weight550.07 g/mol
Exact Mass549.21
IUPAC Name5-[[4-(3-chloro-6-methoxy-2-pyridinyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
SMILESCOc1ccc(Cl)c(-c2ccc(COc3ccc4c(c3F)C3(CC4)CC3C(=O)O)cc2[C@@H]2CCCC2(C)C)n1
InChIInChI=1S/C32H33ClFNO4/c1-31(2)13-4-5-22(31)21-15-18(6-8-20(21)29-24(33)9-11-26(35-29)38-3)17-39-25-10-7-19-12-14-32(27(19)28(25)34)16-23(32)30(36)37/h6-11,15,22-23H,4-5,12-14,16-17H2,1-3H3,(H,36,37)/t22-,23?,32?/m0/s1
InChIKeySQWSNHBMFIGJAI-QVJCTKNFSA-N
XLogP7.71
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.07
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[4-(3-chloro-6-methoxy-2-pyridinyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-chloro-6-methoxy-2-pyridinyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The IUPAC name of 5-[[4-(3-chloro-6-methoxy-2-pyridinyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (CID 67360493) is 5-[[4-(3-chloro-6-methoxy-2-pyridinyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.
What is the SMILES notation for 5-[[4-(3-chloro-6-methoxy-2-pyridinyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The canonical SMILES for 5-[[4-(3-chloro-6-methoxy-2-pyridinyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is COc1ccc(Cl)c(-c2ccc(COc3ccc4c(c3F)C3(CC4)CC3C(=O)O)cc2[C@@H]2CCCC2(C)C)n1.
What is the InChIKey of 5-[[4-(3-chloro-6-methoxy-2-pyridinyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is SQWSNHBMFIGJAI-QVJCTKNFSA-N. The full InChI is InChI=1S/C32H33ClFNO4/c1-31(2)13-4-5-22(31)21-15-18(6-8-20(21)29-24(33)9-11-26(35-29)38-3)17-39-25-10-7-19-12-14-32(27(19)28(25)34)16-23(32)30(36)37/h6-11,15,22-23H,4-5,12-14,16-17H2,1-3H3,(H,36,37)/t22-,23?,32?/m0/s1.
What are the key properties of 5-[[4-(3-chloro-6-methoxy-2-pyridinyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
5-[[4-(3-chloro-6-methoxy-2-pyridinyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 550.07 g/mol, XLogP of 7.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-chloro-6-methoxy-2-pyridinyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 67360493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).