2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;trihydrochloride

C29H38Cl4FN5O2 — CID 173499829

IUPAC2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;trihydrochloride
SMILESCCN(Cc1ccc(CN2CCN(c3nccc(C(C)C)c3C(=O)O)CC2)cn1)Cc1c(F)cccc1Cl.Cl.Cl.Cl
InChIInChI=1S/C29H35ClFN5O2.3ClH/c1-4-34(19-24-25(30)6-5-7-26(24)31)18-22-9-8-21(16-33-22)17-35-12-14-36(15-13-35)28-27(29(37)38)23(20(2)3)10-11-32-28;;;/h5-11,16,20H,4,12-15,17-19H2,1-3H3,(H,37,38);3*1H
InChIKeyVFKQKXMTMXBASY-UHFFFAOYSA-N
MW649.47 g/mol
LogP6.70
Rot. Bonds10

About 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;trihydrochloride

2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;trihydrochloride (PubChem CID 173499829) has the molecular formula C29H38Cl4FN5O2 and a molecular weight of 649.47 g/mol. Its IUPAC name is 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;trihydrochloride
PubChem CID173499829
Molecular FormulaC29H38Cl4FN5O2
Molecular Weight649.47 g/mol
Exact Mass647.18
IUPAC Name2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;trihydrochloride
SMILESCCN(Cc1ccc(CN2CCN(c3nccc(C(C)C)c3C(=O)O)CC2)cn1)Cc1c(F)cccc1Cl.Cl.Cl.Cl
InChIInChI=1S/C29H35ClFN5O2.3ClH/c1-4-34(19-24-25(30)6-5-7-26(24)31)18-22-9-8-21(16-33-22)17-35-12-14-36(15-13-35)28-27(29(37)38)23(20(2)3)10-11-32-28;;;/h5-11,16,20H,4,12-15,17-19H2,1-3H3,(H,37,38);3*1H
InChIKeyVFKQKXMTMXBASY-UHFFFAOYSA-N
XLogP6.70
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.47
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;trihydrochloride?
The IUPAC name of 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;trihydrochloride (CID 173499829) is 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;trihydrochloride.
What is the SMILES notation for 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;trihydrochloride?
The canonical SMILES for 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;trihydrochloride is CCN(Cc1ccc(CN2CCN(c3nccc(C(C)C)c3C(=O)O)CC2)cn1)Cc1c(F)cccc1Cl.Cl.Cl.Cl.
What is the InChIKey of 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;trihydrochloride?
The InChIKey is VFKQKXMTMXBASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN5O2.3ClH/c1-4-34(19-24-25(30)6-5-7-26(24)31)18-22-9-8-21(16-33-22)17-35-12-14-36(15-13-35)28-27(29(37)38)23(20(2)3)10-11-32-28;;;/h5-11,16,20H,4,12-15,17-19H2,1-3H3,(H,37,38);3*1H.
What are the key properties of 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;trihydrochloride?
2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;trihydrochloride has a molecular weight of 649.47 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;trihydrochloride is sourced from PubChem (CID 173499829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).