3-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylpropan-1-amine

C24H23ClFN5 — CID 56597604

IUPAC3-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCn1cc(-c2cncc(-c3ccnc(-c4cc(Cl)ccc4F)c3)c2)cn1
InChIInChI=1S/C24H23ClFN5/c1-30(2)8-3-9-31-16-20(15-29-31)19-10-18(13-27-14-19)17-6-7-28-24(11-17)22-12-21(25)4-5-23(22)26/h4-7,10-16H,3,8-9H2,1-2H3
InChIKeyYFIYHGTUVXKESL-UHFFFAOYSA-N
MW435.93 g/mol
LogP5.42
Rot. Bonds7

About 3-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylpropan-1-amine

3-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 56597604) has the molecular formula C24H23ClFN5 and a molecular weight of 435.93 g/mol. Its IUPAC name is 3-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID56597604
Molecular FormulaC24H23ClFN5
Molecular Weight435.93 g/mol
Exact Mass435.16
IUPAC Name3-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCn1cc(-c2cncc(-c3ccnc(-c4cc(Cl)ccc4F)c3)c2)cn1
InChIInChI=1S/C24H23ClFN5/c1-30(2)8-3-9-31-16-20(15-29-31)19-10-18(13-27-14-19)17-6-7-28-24(11-17)22-12-21(25)4-5-23(22)26/h4-7,10-16H,3,8-9H2,1-2H3
InChIKeyYFIYHGTUVXKESL-UHFFFAOYSA-N
XLogP5.42
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.93
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylpropan-1-amine (CID 56597604) is 3-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCn1cc(-c2cncc(-c3ccnc(-c4cc(Cl)ccc4F)c3)c2)cn1.
What is the InChIKey of 3-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is YFIYHGTUVXKESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5/c1-30(2)8-3-9-31-16-20(15-29-31)19-10-18(13-27-14-19)17-6-7-28-24(11-17)22-12-21(25)4-5-23(22)26/h4-7,10-16H,3,8-9H2,1-2H3.
What are the key properties of 3-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylpropan-1-amine?
3-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 435.93 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 56597604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).