4-fluoro-4-(2-fluorophenyl)piperidine;[4-fluoro-4-(2-fluorophenyl)piperidin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride

C44H55ClF4N8O3 — CID 159415507

IUPAC4-fluoro-4-(2-fluorophenyl)piperidine;[4-fluoro-4-(2-fluorophenyl)piperidin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride
SMILESCN1CCN(c2cccc(C(=O)N3CCC(F)(c4ccccc4F)CC3)n2)CC1.CN1CCN(c2cccc(C(=O)O)n2)CC1.Cl.Fc1ccccc1C1(F)CCNCC1
InChIInChI=1S/C22H26F2N4O.C11H13F2N.C11H15N3O2.ClH/c1-26-13-15-27(16-14-26)20-8-4-7-19(25-20)21(29)28-11-9-22(24,10-12-28)17-5-2-3-6-18(17)23;12-10-4-2-1-3-9(10)11(13)5-7-14-8-6-11;1-13-5-7-14(8-6-13)10-4-2-3-9(12-10)11(15)16;/h2-8H,9-16H2,1H3;1-4,14H,5-8H2;2-4H,5-8H2,1H3,(H,15,16);1H
InChIKeyHUMQBUMBCZWUIH-UHFFFAOYSA-N
MW855.42 g/mol
LogP6.40
Rot. Bonds6

About 4-fluoro-4-(2-fluorophenyl)piperidine;[4-fluoro-4-(2-fluorophenyl)piperidin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride

4-fluoro-4-(2-fluorophenyl)piperidine;[4-fluoro-4-(2-fluorophenyl)piperidin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride (PubChem CID 159415507) has the molecular formula C44H55ClF4N8O3 and a molecular weight of 855.42 g/mol. Its IUPAC name is 4-fluoro-4-(2-fluorophenyl)piperidine;[4-fluoro-4-(2-fluorophenyl)piperidin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-fluoro-4-(2-fluorophenyl)piperidine;[4-fluoro-4-(2-fluorophenyl)piperidin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride
PubChem CID159415507
Molecular FormulaC44H55ClF4N8O3
Molecular Weight855.42 g/mol
Exact Mass854.40
IUPAC Name4-fluoro-4-(2-fluorophenyl)piperidine;[4-fluoro-4-(2-fluorophenyl)piperidin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride
SMILESCN1CCN(c2cccc(C(=O)N3CCC(F)(c4ccccc4F)CC3)n2)CC1.CN1CCN(c2cccc(C(=O)O)n2)CC1.Cl.Fc1ccccc1C1(F)CCNCC1
InChIInChI=1S/C22H26F2N4O.C11H13F2N.C11H15N3O2.ClH/c1-26-13-15-27(16-14-26)20-8-4-7-19(25-20)21(29)28-11-9-22(24,10-12-28)17-5-2-3-6-18(17)23;12-10-4-2-1-3-9(10)11(13)5-7-14-8-6-11;1-13-5-7-14(8-6-13)10-4-2-3-9(12-10)11(15)16;/h2-8H,9-16H2,1H3;1-4,14H,5-8H2;2-4H,5-8H2,1H3,(H,15,16);1H
InChIKeyHUMQBUMBCZWUIH-UHFFFAOYSA-N
XLogP6.40
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.42
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-fluoro-4-(2-fluorophenyl)piperidine;[4-fluoro-4-(2-fluorophenyl)piperidin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

US10513493, Example 20
CID 118301993
6-[3-(3-fluorophenyl)-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
CID 24883137
6-[3-(2-fluorophenyl)-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
CID 24883171
6-[[[6-(2-Cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid
CID 57542735
6-[3-(2-Fluorophenyl)-4-[(1-naphthalen-1-ylethylamino)methyl]piperidin-1-yl]pyridine-2-carboxylic acid
CID 68903980
6-[4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
CID 118290455
2-[4-[Carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
CID 146607896
3-[4-[Carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid
CID 146608418
3-Tert-butyl-6-(3,5-dimethylpiperidin-1-yl)-2-methylpyridine;5-tert-butyl-2-(3,5-dimethylpiperidin-1-yl)-4-methylpyridine;2-tert-butyl-5-(3,5-dimethylpiperidin-1-yl)pyridine;bis(5-tert-butyl-2-(3,5-dimethylpiperidin-1-yl)pyridine);3-tert-butyl-6-(3,5-dimethylpiperidin-1-yl)pyridine-2-carboxylic acid;1-[4-(5-tert-butyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]-3,3-difluorobutan-1-one;1-[4-(5-tert-butyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]-2,2-difluoropropan-1-one;1-[4-(5-tert-butyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]-2-fluoropropan-1-one
CID 158265440
N,N-dimethyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide;N-methylmethanamine;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride
CID 167573034
N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide;2-(methylamino)ethanol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid
CID 167694519
6-[4-[5-(3,4-Difluoroanilino)-6-propan-2-ylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
CID 177322850

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(2-fluorophenyl)piperidine;[4-fluoro-4-(2-fluorophenyl)piperidin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride?
The IUPAC name of 4-fluoro-4-(2-fluorophenyl)piperidine;[4-fluoro-4-(2-fluorophenyl)piperidin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride (CID 159415507) is 4-fluoro-4-(2-fluorophenyl)piperidine;[4-fluoro-4-(2-fluorophenyl)piperidin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-fluoro-4-(2-fluorophenyl)piperidine;[4-fluoro-4-(2-fluorophenyl)piperidin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 4-fluoro-4-(2-fluorophenyl)piperidine;[4-fluoro-4-(2-fluorophenyl)piperidin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride is CN1CCN(c2cccc(C(=O)N3CCC(F)(c4ccccc4F)CC3)n2)CC1.CN1CCN(c2cccc(C(=O)O)n2)CC1.Cl.Fc1ccccc1C1(F)CCNCC1.
What is the InChIKey of 4-fluoro-4-(2-fluorophenyl)piperidine;[4-fluoro-4-(2-fluorophenyl)piperidin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride?
The InChIKey is HUMQBUMBCZWUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O.C11H13F2N.C11H15N3O2.ClH/c1-26-13-15-27(16-14-26)20-8-4-7-19(25-20)21(29)28-11-9-22(24,10-12-28)17-5-2-3-6-18(17)23;12-10-4-2-1-3-9(10)11(13)5-7-14-8-6-11;1-13-5-7-14(8-6-13)10-4-2-3-9(12-10)11(15)16;/h2-8H,9-16H2,1H3;1-4,14H,5-8H2;2-4H,5-8H2,1H3,(H,15,16);1H.
What are the key properties of 4-fluoro-4-(2-fluorophenyl)piperidine;[4-fluoro-4-(2-fluorophenyl)piperidin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride?
4-fluoro-4-(2-fluorophenyl)piperidine;[4-fluoro-4-(2-fluorophenyl)piperidin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride has a molecular weight of 855.42 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(2-fluorophenyl)piperidine;[4-fluoro-4-(2-fluorophenyl)piperidin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 159415507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).