2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid

C28H34ClFN6O2 — CID 67323610

IUPAC2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid
SMILESCCN(Cc1cnc(CN2CCN(c3nccc(C(C)C)c3C(=O)O)CC2)cn1)Cc1c(F)cccc1Cl
InChIInChI=1S/C28H34ClFN6O2/c1-4-34(18-23-24(29)6-5-7-25(23)30)16-20-14-33-21(15-32-20)17-35-10-12-36(13-11-35)27-26(28(37)38)22(19(2)3)8-9-31-27/h5-9,14-15,19H,4,10-13,16-18H2,1-3H3,(H,37,38)
InChIKeyFBHRVQXJSZCHSH-UHFFFAOYSA-N
MW541.07 g/mol
LogP4.83
Rot. Bonds10

About 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid

2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid (PubChem CID 67323610) has the molecular formula C28H34ClFN6O2 and a molecular weight of 541.07 g/mol. Its IUPAC name is 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid
PubChem CID67323610
Molecular FormulaC28H34ClFN6O2
Molecular Weight541.07 g/mol
Exact Mass540.24
IUPAC Name2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid
SMILESCCN(Cc1cnc(CN2CCN(c3nccc(C(C)C)c3C(=O)O)CC2)cn1)Cc1c(F)cccc1Cl
InChIInChI=1S/C28H34ClFN6O2/c1-4-34(18-23-24(29)6-5-7-25(23)30)16-20-14-33-21(15-32-20)17-35-10-12-36(13-11-35)27-26(28(37)38)22(19(2)3)8-9-31-27/h5-9,14-15,19H,4,10-13,16-18H2,1-3H3,(H,37,38)
InChIKeyFBHRVQXJSZCHSH-UHFFFAOYSA-N
XLogP4.83
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.07
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
MK-2295 free base
CID 11670376
2-[4-(2-Chlorophenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
CID 53009314
2-{4-[(3-Chlorophenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid
CID 45423396
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
6-[(3R)-4-[2-(dimethylamino)-6-(4-fluorophenyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 11510705
5-Chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 11548267
6-{4-[6-(4-fluoro-phenyl)-2-(2-methyl-pyrrolidin-1-yl)-pyrimidin-4-yl]-3-(R)-methyl-piperazin-1-yl}-5-methyl-nicotinic acid
CID 11554952
5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 11576896
ethyl 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
CID 11577293
6-[4-[6-(4-Fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 11583748

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid (CID 67323610) is 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid is CCN(Cc1cnc(CN2CCN(c3nccc(C(C)C)c3C(=O)O)CC2)cn1)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid?
The InChIKey is FBHRVQXJSZCHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN6O2/c1-4-34(18-23-24(29)6-5-7-25(23)30)16-20-14-33-21(15-32-20)17-35-10-12-36(13-11-35)27-26(28(37)38)22(19(2)3)8-9-31-27/h5-9,14-15,19H,4,10-13,16-18H2,1-3H3,(H,37,38).
What are the key properties of 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid?
2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid has a molecular weight of 541.07 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 67323610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).