1-(5-cyano-3-fluoro-2-pyridinyl)-3-[4-(dimethylamino)-4-phenylcyclohexyl]-1-methylurea

C22H26FN5O — CID 155198534

IUPAC1-(5-cyano-3-fluoro-2-pyridinyl)-3-[4-(dimethylamino)-4-phenylcyclohexyl]-1-methylurea
SMILESCN(C(=O)NC1CCC(c2ccccc2)(N(C)C)CC1)c1ncc(C#N)cc1F
InChIInChI=1S/C22H26FN5O/c1-27(2)22(17-7-5-4-6-8-17)11-9-18(10-12-22)26-21(29)28(3)20-19(23)13-16(14-24)15-25-20/h4-8,13,15,18H,9-12H2,1-3H3,(H,26,29)
InChIKeyPCLAJKXGHNHSRF-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.64
Rot. Bonds4

About 1-(5-cyano-3-fluoro-2-pyridinyl)-3-[4-(dimethylamino)-4-phenylcyclohexyl]-1-methylurea

1-(5-cyano-3-fluoro-2-pyridinyl)-3-[4-(dimethylamino)-4-phenylcyclohexyl]-1-methylurea (PubChem CID 155198534) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-(5-cyano-3-fluoro-2-pyridinyl)-3-[4-(dimethylamino)-4-phenylcyclohexyl]-1-methylurea.

Molecular Properties

Compound Name1-(5-cyano-3-fluoro-2-pyridinyl)-3-[4-(dimethylamino)-4-phenylcyclohexyl]-1-methylurea
PubChem CID155198534
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name1-(5-cyano-3-fluoro-2-pyridinyl)-3-[4-(dimethylamino)-4-phenylcyclohexyl]-1-methylurea
SMILESCN(C(=O)NC1CCC(c2ccccc2)(N(C)C)CC1)c1ncc(C#N)cc1F
InChIInChI=1S/C22H26FN5O/c1-27(2)22(17-7-5-4-6-8-17)11-9-18(10-12-22)26-21(29)28(3)20-19(23)13-16(14-24)15-25-20/h4-8,13,15,18H,9-12H2,1-3H3,(H,26,29)
InChIKeyPCLAJKXGHNHSRF-UHFFFAOYSA-N
XLogP3.64
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-cyano-3-fluoro-2-pyridinyl)-3-[4-(dimethylamino)-4-phenylcyclohexyl]-1-methylurea with MolForge

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Related Compounds

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CID 4644254
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CID 10269284
{4-[2-(4-Fluoro-2-methyl-phenyl)-ethyl]-pyridin-2-yl}-urea
CID 69081573
4-(4-cyano-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 132261411
3-Benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-(4-pyridin-3-ylphenyl)urea
CID 145952248
3-Benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-phenylurea
CID 145952973
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(pyridin-2-yl)piperazine-1-carboxamide
CID 11539440
4-(4-Fluorophenyl)-2-(methylamino)pyridine-3-carbonitrile
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1-(5-Methylpyridin-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
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1-(1-Benzyl-piperidin-4-yl)-3-pyridin-2-yl-urea
CID 10852461
(R)-4-(4-Fluorophenyl)-5-[2-(1-phenylethylamino)pyridin-4-yl]-1,3-dihydroimidazol-2-one
CID 46838230

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-3-fluoro-2-pyridinyl)-3-[4-(dimethylamino)-4-phenylcyclohexyl]-1-methylurea?
The IUPAC name of 1-(5-cyano-3-fluoro-2-pyridinyl)-3-[4-(dimethylamino)-4-phenylcyclohexyl]-1-methylurea (CID 155198534) is 1-(5-cyano-3-fluoro-2-pyridinyl)-3-[4-(dimethylamino)-4-phenylcyclohexyl]-1-methylurea.
What is the SMILES notation for 1-(5-cyano-3-fluoro-2-pyridinyl)-3-[4-(dimethylamino)-4-phenylcyclohexyl]-1-methylurea?
The canonical SMILES for 1-(5-cyano-3-fluoro-2-pyridinyl)-3-[4-(dimethylamino)-4-phenylcyclohexyl]-1-methylurea is CN(C(=O)NC1CCC(c2ccccc2)(N(C)C)CC1)c1ncc(C#N)cc1F.
What is the InChIKey of 1-(5-cyano-3-fluoro-2-pyridinyl)-3-[4-(dimethylamino)-4-phenylcyclohexyl]-1-methylurea?
The InChIKey is PCLAJKXGHNHSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-27(2)22(17-7-5-4-6-8-17)11-9-18(10-12-22)26-21(29)28(3)20-19(23)13-16(14-24)15-25-20/h4-8,13,15,18H,9-12H2,1-3H3,(H,26,29).
What are the key properties of 1-(5-cyano-3-fluoro-2-pyridinyl)-3-[4-(dimethylamino)-4-phenylcyclohexyl]-1-methylurea?
1-(5-cyano-3-fluoro-2-pyridinyl)-3-[4-(dimethylamino)-4-phenylcyclohexyl]-1-methylurea has a molecular weight of 395.48 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-3-fluoro-2-pyridinyl)-3-[4-(dimethylamino)-4-phenylcyclohexyl]-1-methylurea is sourced from PubChem (CID 155198534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).