[1-[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

C18H19ClF2N4O — CID 167426779

IUPAC[1-[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
SMILESCC1(CO)CCN(c2cc(Cl)ncc2C#Cc2cnn(C(F)F)c2)CC1
InChIInChI=1S/C18H19ClF2N4O/c1-18(12-26)4-6-24(7-5-18)15-8-16(19)22-10-14(15)3-2-13-9-23-25(11-13)17(20)21/h8-11,17,26H,4-7,12H2,1H3
InChIKeyAETCDSFHRAWGCG-UHFFFAOYSA-N
MW380.83 g/mol
LogP3.33
Rot. Bonds3

About [1-[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

[1-[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (PubChem CID 167426779) has the molecular formula C18H19ClF2N4O and a molecular weight of 380.83 g/mol. Its IUPAC name is [1-[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
PubChem CID167426779
Molecular FormulaC18H19ClF2N4O
Molecular Weight380.83 g/mol
Exact Mass380.12
IUPAC Name[1-[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
SMILESCC1(CO)CCN(c2cc(Cl)ncc2C#Cc2cnn(C(F)F)c2)CC1
InChIInChI=1S/C18H19ClF2N4O/c1-18(12-26)4-6-24(7-5-18)15-8-16(19)22-10-14(15)3-2-13-9-23-25(11-13)17(20)21/h8-11,17,26H,4-7,12H2,1H3
InChIKeyAETCDSFHRAWGCG-UHFFFAOYSA-N
XLogP3.33
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-(4-(4-chloro-1H-pyrazol-1-yl)pyridin-3-yl)-3,3-difluoropiperidin-4-yl)methanol
CID 118450408
1-[(3-Chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4,4,4-trifluoro-2-methylbutan-1-ol
CID 123262062
[3-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclobutyl]methanol
CID 167425763
4-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167425832
(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]-3-methylpiperidin-3-ol
CID 167425876
[(1S,3S)-3-[[2-chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167425926
1-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]piperidin-4-ol
CID 167426153
1-[[2-Chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]piperidin-4-ol
CID 167426162
4-[[2-Chloro-5-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167426557
[1-[2-Chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol
CID 167426575
[1-[2-Chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol
CID 167426577
4-[2-[4-[2-(6-Chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]ethyl]morpholine
CID 167426586

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The IUPAC name of [1-[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (CID 167426779) is [1-[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The canonical SMILES for [1-[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is CC1(CO)CCN(c2cc(Cl)ncc2C#Cc2cnn(C(F)F)c2)CC1.
What is the InChIKey of [1-[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The InChIKey is AETCDSFHRAWGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N4O/c1-18(12-26)4-6-24(7-5-18)15-8-16(19)22-10-14(15)3-2-13-9-23-25(11-13)17(20)21/h8-11,17,26H,4-7,12H2,1H3.
What are the key properties of [1-[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
[1-[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol has a molecular weight of 380.83 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is sourced from PubChem (CID 167426779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).