1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol

C19H21ClF3N5O — CID 167426982

IUPAC1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
SMILESCN(C)CC1(O)CCN(c2cc(Cl)ncc2C#Cc2cnn(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H21ClF3N5O/c1-26(2)13-18(29)5-7-27(8-6-18)16-9-17(20)24-11-15(16)4-3-14-10-25-28(12-14)19(21,22)23/h9-12,29H,5-8,13H2,1-2H3
InChIKeyYMJJXTSGYKZOCV-UHFFFAOYSA-N
MW427.86 g/mol
LogP2.70
Rot. Bonds3

About 1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol

1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol (PubChem CID 167426982) has the molecular formula C19H21ClF3N5O and a molecular weight of 427.86 g/mol. Its IUPAC name is 1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
PubChem CID167426982
Molecular FormulaC19H21ClF3N5O
Molecular Weight427.86 g/mol
Exact Mass427.14
IUPAC Name1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
SMILESCN(C)CC1(O)CCN(c2cc(Cl)ncc2C#Cc2cnn(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H21ClF3N5O/c1-26(2)13-18(29)5-7-27(8-6-18)16-9-17(20)24-11-15(16)4-3-14-10-25-28(12-14)19(21,22)23/h9-12,29H,5-8,13H2,1-2H3
InChIKeyYMJJXTSGYKZOCV-UHFFFAOYSA-N
XLogP2.70
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-chloro-5-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
CID 167427096
1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanone
CID 167426858
3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
CID 167426882
tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate
CID 167427072
3-[2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
CID 167427118
1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol
CID 167427239
[1-[2-chloro-5-[2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167426743
2-chloro-4-(4-fluoropiperidin-1-yl)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]ethynyl]pyridine
CID 167426836
[1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167427365
1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine
CID 172626996
1-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol
CID 167426702
2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine
CID 175857976

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol?
The IUPAC name of 1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol (CID 167426982) is 1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol?
The canonical SMILES for 1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol is CN(C)CC1(O)CCN(c2cc(Cl)ncc2C#Cc2cnn(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol?
The InChIKey is YMJJXTSGYKZOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N5O/c1-26(2)13-18(29)5-7-27(8-6-18)16-9-17(20)24-11-15(16)4-3-14-10-25-28(12-14)19(21,22)23/h9-12,29H,5-8,13H2,1-2H3.
What are the key properties of 1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol?
1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol has a molecular weight of 427.86 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol is sourced from PubChem (CID 167426982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).