[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-3-yl]methanone

C18H22F2N4O2 — CID 147744852

IUPAC[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-3-yl]methanone
SMILESCc1ccc(-c2cn(C)nc2C(=O)N2CC(F)(F)CC(C)C2CO)nc1
InChIInChI=1S/C18H22F2N4O2/c1-11-4-5-14(21-7-11)13-8-23(3)22-16(13)17(26)24-10-18(19,20)6-12(2)15(24)9-25/h4-5,7-8,12,15,25H,6,9-10H2,1-3H3
InChIKeyHBBHTDYOTACGJV-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.27
Rot. Bonds3

About [5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-3-yl]methanone

[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-3-yl]methanone (PubChem CID 147744852) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is [5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-3-yl]methanone
PubChem CID147744852
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-3-yl]methanone
SMILESCc1ccc(-c2cn(C)nc2C(=O)N2CC(F)(F)CC(C)C2CO)nc1
InChIInChI=1S/C18H22F2N4O2/c1-11-4-5-14(21-7-11)13-8-23(3)22-16(13)17(26)24-10-18(19,20)6-12(2)15(24)9-25/h4-5,7-8,12,15,25H,6,9-10H2,1-3H3
InChIKeyHBBHTDYOTACGJV-UHFFFAOYSA-N
XLogP2.27
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-Ethyl-3-(2-methylpyridin-4-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 117821004
(7S)-7-methyl-3-(2-methylpyridin-4-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 117824335
N-[(1S,2S)-2-hydroxycyclohexyl]-5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 118663151
6-(1-ethylpyrazol-4-yl)-N-[5-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide
CID 165129829
N-[5-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 165129877
[(3R)-3-benzylmorpholin-4-yl][5-(4-methylpyridin-2-yl)-1H-pyrazol-3-yl]methanone
CID 145994830
(1-Benzyl-3-tert-butylpyrazol-5-yl)-(4-pyridin-2-ylpiperidin-1-yl)methanone
CID 44526191
[4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-pyrazolo[1,5-a]pyridin-2-ylmethanone
CID 57394858
N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)pyridine-2-carboxamide
CID 155543688
(3-fluoro-5-methylphenyl)-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 155547194
2-methyl-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)pyridin-3-yl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 117609583
US9951086, Example 144
CID 118182550

Frequently Asked Questions

What is the IUPAC name of [5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-3-yl]methanone?
The IUPAC name of [5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-3-yl]methanone (CID 147744852) is [5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-3-yl]methanone?
The canonical SMILES for [5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-3-yl]methanone is Cc1ccc(-c2cn(C)nc2C(=O)N2CC(F)(F)CC(C)C2CO)nc1.
What is the InChIKey of [5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-3-yl]methanone?
The InChIKey is HBBHTDYOTACGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c1-11-4-5-14(21-7-11)13-8-23(3)22-16(13)17(26)24-10-18(19,20)6-12(2)15(24)9-25/h4-5,7-8,12,15,25H,6,9-10H2,1-3H3.
What are the key properties of [5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-3-yl]methanone?
[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-3-yl]methanone has a molecular weight of 364.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 147744852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).