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

C29H35ClFN5O2 — CID 71223844

IUPAC2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid
SMILESCCN(Cc1ccc(CN2CCN(c3nccc(C(C)C)c3C(=O)O)CC2)cn1)Cc1c(F)cccc1Cl
InChIInChI=1S/C29H35ClFN5O2/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)
InChIKeyKHCHFCRROLOFDS-UHFFFAOYSA-N
MW540.08 g/mol
LogP5.43
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

2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid (PubChem CID 71223844) has the molecular formula C29H35ClFN5O2 and a molecular weight of 540.08 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.

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
PubChem CID71223844
Molecular FormulaC29H35ClFN5O2
Molecular Weight540.08 g/mol
Exact Mass539.25
IUPAC Name2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid
SMILESCCN(Cc1ccc(CN2CCN(c3nccc(C(C)C)c3C(=O)O)CC2)cn1)Cc1c(F)cccc1Cl
InChIInChI=1S/C29H35ClFN5O2/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)
InChIKeyKHCHFCRROLOFDS-UHFFFAOYSA-N
XLogP5.43
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.08
LogP ≤ 55.43
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 with MolForge

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Related Compounds

5-chloro-6-(2-(piperidin-1-yl)-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinic acid
CID 52942548
5-chloro-6-(2-isopropyl-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinic acid
CID 52941261
2-[4-(2-Chlorophenyl)-2,6-difluoro-3-methylanilino]pyridine-3-carboxylic acid
CID 24989028
Methyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59191615
5-Chloro-6-(4-(phenylcarbamoyl)piperazin-1-yl)nicotinic acid
CID 54581187
1-[(3-Chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid
CID 90683454
MK-2295 free base
CID 11670376
Methyl (s)-5-chloro-6-(4-(1-(4-chloro-2-fluorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)nicotinate
CID 59772625
2-{4-[(3-Chlorophenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid
CID 45423396
2-{[(2-Chloro-6-fluorobenzyl)(ethyl)amino]methyl}nicotinic acid
CID 50951320
5-[(2-Chlorobenzoyl)amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 53009346
5-[(4-Chlorobenzoyl)amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 53009347

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?
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 (CID 71223844) is 2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid.
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?
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 is CCN(Cc1ccc(CN2CCN(c3nccc(C(C)C)c3C(=O)O)CC2)cn1)Cc1c(F)cccc1Cl.
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?
The InChIKey is KHCHFCRROLOFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN5O2/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).
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?
2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid has a molecular weight of 540.08 g/mol, XLogP of 5.43, 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 is sourced from PubChem (CID 71223844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).