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

C21H29ClFN5O — CID 172626996

IUPAC1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1(F)CCN(c2cc(Cl)ncc2-c2cnn(C3CCOCC3)c2)CC1
InChIInChI=1S/C21H29ClFN5O/c1-26(2)15-21(23)5-7-27(8-6-21)19-11-20(22)24-13-18(19)16-12-25-28(14-16)17-3-9-29-10-4-17/h11-14,17H,3-10,15H2,1-2H3
InChIKeyWXMIPKASAJESFH-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.82
Rot. Bonds5

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

1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine (PubChem CID 172626996) has the molecular formula C21H29ClFN5O and a molecular weight of 421.95 g/mol. Its IUPAC name is 1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine
PubChem CID172626996
Molecular FormulaC21H29ClFN5O
Molecular Weight421.95 g/mol
Exact Mass421.20
IUPAC Name1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1(F)CCN(c2cc(Cl)ncc2-c2cnn(C3CCOCC3)c2)CC1
InChIInChI=1S/C21H29ClFN5O/c1-26(2)15-21(23)5-7-27(8-6-21)19-11-20(22)24-13-18(19)16-12-25-28(14-16)17-3-9-29-10-4-17/h11-14,17H,3-10,15H2,1-2H3
InChIKeyWXMIPKASAJESFH-UHFFFAOYSA-N
XLogP3.82
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine (CID 172626996) is 1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine is CN(C)CC1(F)CCN(c2cc(Cl)ncc2-c2cnn(C3CCOCC3)c2)CC1.
What is the InChIKey of 1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine?
The InChIKey is WXMIPKASAJESFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClFN5O/c1-26(2)15-21(23)5-7-27(8-6-21)19-11-20(22)24-13-18(19)16-12-25-28(14-16)17-3-9-29-10-4-17/h11-14,17H,3-10,15H2,1-2H3.
What are the key properties of 1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine?
1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine has a molecular weight of 421.95 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 172626996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).