1-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C30H29Cl2FN2O3 — CID 175759018

IUPAC1-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1-c1ccc(Cl)cc1Cl)CCCC=C2c1ccc(O[C@H]2CCN(CCCF)C2)nc1
InChIInChI=1S/C30H29Cl2FN2O3/c31-20-7-8-25(27(32)16-20)29-24-5-2-1-4-22(23(24)9-10-26(29)30(36)37)19-6-11-28(34-17-19)38-21-12-15-35(18-21)14-3-13-33/h4,6-11,16-17,21H,1-3,5,12-15,18H2,(H,36,37)/t21-/m0/s1
InChIKeyHEIUJLPVTXDFLT-NRFANRHFSA-N
MW555.48 g/mol
LogP7.33
Rot. Bonds8

About 1-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

1-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 175759018) has the molecular formula C30H29Cl2FN2O3 and a molecular weight of 555.48 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID175759018
Molecular FormulaC30H29Cl2FN2O3
Molecular Weight555.48 g/mol
Exact Mass554.15
IUPAC Name1-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1-c1ccc(Cl)cc1Cl)CCCC=C2c1ccc(O[C@H]2CCN(CCCF)C2)nc1
InChIInChI=1S/C30H29Cl2FN2O3/c31-20-7-8-25(27(32)16-20)29-24-5-2-1-4-22(23(24)9-10-26(29)30(36)37)19-6-11-28(34-17-19)38-21-12-15-35(18-21)14-3-13-33/h4,6-11,16-17,21H,1-3,5,12-15,18H2,(H,36,37)/t21-/m0/s1
InChIKeyHEIUJLPVTXDFLT-NRFANRHFSA-N
XLogP7.33
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.48
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 175759018) is 1-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1-c1ccc(Cl)cc1Cl)CCCC=C2c1ccc(O[C@H]2CCN(CCCF)C2)nc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is HEIUJLPVTXDFLT-NRFANRHFSA-N. The full InChI is InChI=1S/C30H29Cl2FN2O3/c31-20-7-8-25(27(32)16-20)29-24-5-2-1-4-22(23(24)9-10-26(29)30(36)37)19-6-11-28(34-17-19)38-21-12-15-35(18-21)14-3-13-33/h4,6-11,16-17,21H,1-3,5,12-15,18H2,(H,36,37)/t21-/m0/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
1-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 555.48 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 175759018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).