1-[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine

C19H23ClFN5 — CID 167426659

IUPAC1-[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1(F)CCN(c2cc(Cl)ncc2C#Cc2cnn(C)c2)CC1
InChIInChI=1S/C19H23ClFN5/c1-24(2)14-19(21)6-8-26(9-7-19)17-10-18(20)22-12-16(17)5-4-15-11-23-25(3)13-15/h10-13H,6-9,14H2,1-3H3
InChIKeyKGMLBGMMDJYKSN-UHFFFAOYSA-N
MW375.88 g/mol
LogP2.74
Rot. Bonds3

About 1-[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine

1-[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine (PubChem CID 167426659) has the molecular formula C19H23ClFN5 and a molecular weight of 375.88 g/mol. Its IUPAC name is 1-[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine
PubChem CID167426659
Molecular FormulaC19H23ClFN5
Molecular Weight375.88 g/mol
Exact Mass375.16
IUPAC Name1-[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1(F)CCN(c2cc(Cl)ncc2C#Cc2cnn(C)c2)CC1
InChIInChI=1S/C19H23ClFN5/c1-24(2)14-19(21)6-8-26(9-7-19)17-10-18(20)22-12-16(17)5-4-15-11-23-25(3)13-15/h10-13H,6-9,14H2,1-3H3
InChIKeyKGMLBGMMDJYKSN-UHFFFAOYSA-N
XLogP2.74
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine (CID 167426659) is 1-[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine is CN(C)CC1(F)CCN(c2cc(Cl)ncc2C#Cc2cnn(C)c2)CC1.
What is the InChIKey of 1-[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine?
The InChIKey is KGMLBGMMDJYKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN5/c1-24(2)14-19(21)6-8-26(9-7-19)17-10-18(20)22-12-16(17)5-4-15-11-23-25(3)13-15/h10-13H,6-9,14H2,1-3H3.
What are the key properties of 1-[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine?
1-[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine has a molecular weight of 375.88 g/mol, XLogP of 2.74, 3 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-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 167426659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).