[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-3-pyridinyl]-(4-fluorophenyl)methanone

C22H27ClFN3O — CID 167425467

IUPAC[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-3-pyridinyl]-(4-fluorophenyl)methanone
SMILESCN(C)CC1CCC(CNc2cc(Cl)ncc2C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27ClFN3O/c1-27(2)14-16-5-3-15(4-6-16)12-25-20-11-21(23)26-13-19(20)22(28)17-7-9-18(24)10-8-17/h7-11,13,15-16H,3-6,12,14H2,1-2H3,(H,25,26)
InChIKeyTWUPGYPXGPHPQO-UHFFFAOYSA-N
MW403.93 g/mol
LogP4.89
Rot. Bonds7

About [6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-3-pyridinyl]-(4-fluorophenyl)methanone

[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-3-pyridinyl]-(4-fluorophenyl)methanone (PubChem CID 167425467) has the molecular formula C22H27ClFN3O and a molecular weight of 403.93 g/mol. Its IUPAC name is [6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-3-pyridinyl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-3-pyridinyl]-(4-fluorophenyl)methanone
PubChem CID167425467
Molecular FormulaC22H27ClFN3O
Molecular Weight403.93 g/mol
Exact Mass403.18
IUPAC Name[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-3-pyridinyl]-(4-fluorophenyl)methanone
SMILESCN(C)CC1CCC(CNc2cc(Cl)ncc2C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27ClFN3O/c1-27(2)14-16-5-3-15(4-6-16)12-25-20-11-21(23)26-13-19(20)22(28)17-7-9-18(24)10-8-17/h7-11,13,15-16H,3-6,12,14H2,1-2H3,(H,25,26)
InChIKeyTWUPGYPXGPHPQO-UHFFFAOYSA-N
XLogP4.89
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-N-(2-fluoroethyl)pyridine-3-carboxamide
CID 167425441
[5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone
CID 526490
6-chloro-4-(cyclopropylamino)-N-(cyclopropylmethyl)pyridine-3-carboxamide
CID 176871377
[2-(cyclopropylmethylamino)-5-methylphenyl]-phenylmethanone
CID 163846803
6-chloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid
CID 164529757
[4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]cyclohexyl]methyl N-tert-butylcarbamate
CID 167425709
2-[cyclopropylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanone
CID 60984494
[2-bromo-5-chloro-4-(1-cyclopropylpropylamino)phenyl]-(4-fluorophenyl)methanone
CID 142346528
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
(5-chloropyrazin-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 107257835
2-[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]-2-oxoacetic acid
CID 150030163
N-(cyclopropylmethyl)-5-fluoropyridin-2-amine
CID 61313730

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-3-pyridinyl]-(4-fluorophenyl)methanone?
The IUPAC name of [6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-3-pyridinyl]-(4-fluorophenyl)methanone (CID 167425467) is [6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-3-pyridinyl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-3-pyridinyl]-(4-fluorophenyl)methanone?
The canonical SMILES for [6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-3-pyridinyl]-(4-fluorophenyl)methanone is CN(C)CC1CCC(CNc2cc(Cl)ncc2C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-3-pyridinyl]-(4-fluorophenyl)methanone?
The InChIKey is TWUPGYPXGPHPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3O/c1-27(2)14-16-5-3-15(4-6-16)12-25-20-11-21(23)26-13-19(20)22(28)17-7-9-18(24)10-8-17/h7-11,13,15-16H,3-6,12,14H2,1-2H3,(H,25,26).
What are the key properties of [6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-3-pyridinyl]-(4-fluorophenyl)methanone?
[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-3-pyridinyl]-(4-fluorophenyl)methanone has a molecular weight of 403.93 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-3-pyridinyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 167425467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).