4-[2-chloro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride

C17H19Cl3N2O3 — CID 140558262

IUPAC4-[2-chloro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride
SMILESCNC1(COc2cnc(Cl)c(-c3ccc(C(=O)O)cc3)c2)CC1.Cl.Cl
InChIInChI=1S/C17H17ClN2O3.2ClH/c1-19-17(6-7-17)10-23-13-8-14(15(18)20-9-13)11-2-4-12(5-3-11)16(21)22;;/h2-5,8-9,19H,6-7,10H2,1H3,(H,21,22);2*1H
InChIKeyPJEQGQDQSVGMRW-UHFFFAOYSA-N
MW405.71 g/mol
LogP4.07
Rot. Bonds6

About 4-[2-chloro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride

4-[2-chloro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride (PubChem CID 140558262) has the molecular formula C17H19Cl3N2O3 and a molecular weight of 405.71 g/mol. Its IUPAC name is 4-[2-chloro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name4-[2-chloro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride
PubChem CID140558262
Molecular FormulaC17H19Cl3N2O3
Molecular Weight405.71 g/mol
Exact Mass404.05
IUPAC Name4-[2-chloro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride
SMILESCNC1(COc2cnc(Cl)c(-c3ccc(C(=O)O)cc3)c2)CC1.Cl.Cl
InChIInChI=1S/C17H17ClN2O3.2ClH/c1-19-17(6-7-17)10-23-13-8-14(15(18)20-9-13)11-2-4-12(5-3-11)16(21)22;;/h2-5,8-9,19H,6-7,10H2,1H3,(H,21,22);2*1H
InChIKeyPJEQGQDQSVGMRW-UHFFFAOYSA-N
XLogP4.07
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.71
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride?
The IUPAC name of 4-[2-chloro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride (CID 140558262) is 4-[2-chloro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride.
What is the SMILES notation for 4-[2-chloro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride?
The canonical SMILES for 4-[2-chloro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride is CNC1(COc2cnc(Cl)c(-c3ccc(C(=O)O)cc3)c2)CC1.Cl.Cl.
What is the InChIKey of 4-[2-chloro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride?
The InChIKey is PJEQGQDQSVGMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3.2ClH/c1-19-17(6-7-17)10-23-13-8-14(15(18)20-9-13)11-2-4-12(5-3-11)16(21)22;;/h2-5,8-9,19H,6-7,10H2,1H3,(H,21,22);2*1H.
What are the key properties of 4-[2-chloro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride?
4-[2-chloro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride has a molecular weight of 405.71 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 140558262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).