6-[4-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2-fluoroethyl)pyrazol-3-yl]-2-(difluoromethyl)quinoline

C20H14ClF3N4S — CID 58302166

IUPAC6-[4-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2-fluoroethyl)pyrazol-3-yl]-2-(difluoromethyl)quinoline
SMILESFCCn1cc(Sc2ccc(Cl)cn2)c(-c2ccc3nc(C(F)F)ccc3c2)n1
InChIInChI=1S/C20H14ClF3N4S/c21-14-3-6-18(25-10-14)29-17-11-28(8-7-22)27-19(17)13-2-4-15-12(9-13)1-5-16(26-15)20(23)24/h1-6,9-11,20H,7-8H2
InChIKeyFLJSKHCSYNVNAY-UHFFFAOYSA-N
MW434.87 g/mol
LogP6.20
Rot. Bonds6

About 6-[4-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2-fluoroethyl)pyrazol-3-yl]-2-(difluoromethyl)quinoline

6-[4-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2-fluoroethyl)pyrazol-3-yl]-2-(difluoromethyl)quinoline (PubChem CID 58302166) has the molecular formula C20H14ClF3N4S and a molecular weight of 434.87 g/mol. Its IUPAC name is 6-[4-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2-fluoroethyl)pyrazol-3-yl]-2-(difluoromethyl)quinoline.

Molecular Properties

Compound Name6-[4-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2-fluoroethyl)pyrazol-3-yl]-2-(difluoromethyl)quinoline
PubChem CID58302166
Molecular FormulaC20H14ClF3N4S
Molecular Weight434.87 g/mol
Exact Mass434.06
IUPAC Name6-[4-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2-fluoroethyl)pyrazol-3-yl]-2-(difluoromethyl)quinoline
SMILESFCCn1cc(Sc2ccc(Cl)cn2)c(-c2ccc3nc(C(F)F)ccc3c2)n1
InChIInChI=1S/C20H14ClF3N4S/c21-14-3-6-18(25-10-14)29-17-11-28(8-7-22)27-19(17)13-2-4-15-12(9-13)1-5-16(26-15)20(23)24/h1-6,9-11,20H,7-8H2
InChIKeyFLJSKHCSYNVNAY-UHFFFAOYSA-N
XLogP6.20
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.87
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2-fluoroethyl)pyrazol-3-yl]-2-(difluoromethyl)quinoline?
The IUPAC name of 6-[4-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2-fluoroethyl)pyrazol-3-yl]-2-(difluoromethyl)quinoline (CID 58302166) is 6-[4-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2-fluoroethyl)pyrazol-3-yl]-2-(difluoromethyl)quinoline.
What is the SMILES notation for 6-[4-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2-fluoroethyl)pyrazol-3-yl]-2-(difluoromethyl)quinoline?
The canonical SMILES for 6-[4-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2-fluoroethyl)pyrazol-3-yl]-2-(difluoromethyl)quinoline is FCCn1cc(Sc2ccc(Cl)cn2)c(-c2ccc3nc(C(F)F)ccc3c2)n1.
What is the InChIKey of 6-[4-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2-fluoroethyl)pyrazol-3-yl]-2-(difluoromethyl)quinoline?
The InChIKey is FLJSKHCSYNVNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4S/c21-14-3-6-18(25-10-14)29-17-11-28(8-7-22)27-19(17)13-2-4-15-12(9-13)1-5-16(26-15)20(23)24/h1-6,9-11,20H,7-8H2.
What are the key properties of 6-[4-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2-fluoroethyl)pyrazol-3-yl]-2-(difluoromethyl)quinoline?
6-[4-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2-fluoroethyl)pyrazol-3-yl]-2-(difluoromethyl)quinoline has a molecular weight of 434.87 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2-fluoroethyl)pyrazol-3-yl]-2-(difluoromethyl)quinoline is sourced from PubChem (CID 58302166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).