1-[1-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylmethanamine

C20H24ClF2N5 — CID 167426589

IUPAC1-[1-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1CCN(c2cc(Cl)ncc2C#Cc2cnn(CC(F)F)c2)CC1
InChIInChI=1S/C20H24ClF2N5/c1-26(2)12-15-5-7-27(8-6-15)18-9-19(21)24-11-17(18)4-3-16-10-25-28(13-16)14-20(22)23/h9-11,13,15,20H,5-8,12,14H2,1-2H3
InChIKeyHWZQUALFYYJGQA-UHFFFAOYSA-N
MW407.90 g/mol
LogP3.37
Rot. Bonds5

About 1-[1-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylmethanamine

1-[1-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylmethanamine (PubChem CID 167426589) has the molecular formula C20H24ClF2N5 and a molecular weight of 407.90 g/mol. Its IUPAC name is 1-[1-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[1-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylmethanamine
PubChem CID167426589
Molecular FormulaC20H24ClF2N5
Molecular Weight407.90 g/mol
Exact Mass407.17
IUPAC Name1-[1-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1CCN(c2cc(Cl)ncc2C#Cc2cnn(CC(F)F)c2)CC1
InChIInChI=1S/C20H24ClF2N5/c1-26(2)12-15-5-7-27(8-6-15)18-9-19(21)24-11-17(18)4-3-16-10-25-28(13-16)14-20(22)23/h9-11,13,15,20H,5-8,12,14H2,1-2H3
InChIKeyHWZQUALFYYJGQA-UHFFFAOYSA-N
XLogP3.37
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.37
H-Bond Donors ≤ 50
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

2-chloro-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridine
CID 3729981
2-chloro-5-(1H-pyrazol-1-ylmethyl)pyridine
CID 1473523
1-[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-[(3-methylpyridin-4-yl)methyl]methanamine
CID 16187592
1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(2,6-dimethyl-4-pyridinyl)piperazine
CID 16189824
1-[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 16192055
3-(6-Chloropyridazin-3-yl)-2-isopropylpyrazolo[1,5-a]pyridine
CID 24751991
N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-amine
CID 56665854
1-(2-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)methanamine
CID 25910683
1-(2-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)methanamine
CID 46954025
1-(2-chlorophenyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)methanamine
CID 46954033
2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}propan-1-amine
CID 46988232
3-(6-Chloro-4-methylpyridazin-3-yl)-2-isopropylpyrazolo[1,5-a]pyridine
CID 54583497

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[1-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylmethanamine (CID 167426589) is 1-[1-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[1-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[1-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylmethanamine is CN(C)CC1CCN(c2cc(Cl)ncc2C#Cc2cnn(CC(F)F)c2)CC1.
What is the InChIKey of 1-[1-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylmethanamine?
The InChIKey is HWZQUALFYYJGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2N5/c1-26(2)12-15-5-7-27(8-6-15)18-9-19(21)24-11-17(18)4-3-16-10-25-28(13-16)14-20(22)23/h9-11,13,15,20H,5-8,12,14H2,1-2H3.
What are the key properties of 1-[1-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylmethanamine?
1-[1-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylmethanamine has a molecular weight of 407.90 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 167426589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).