6-[[6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-difluoromethyl]quinoline

C22H15F3N6 — CID 118732800

IUPAC6-[[6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-difluoromethyl]quinoline
SMILESFc1cc(-c2cnn(C3CC3)c2)cn2c(C(F)(F)c3ccc4ncccc4c3)nnc12
InChIInChI=1S/C22H15F3N6/c23-18-9-14(15-10-27-31(12-15)17-4-5-17)11-30-20(18)28-29-21(30)22(24,25)16-3-6-19-13(8-16)2-1-7-26-19/h1-3,6-12,17H,4-5H2
InChIKeyAIFBTSOHUKCCPN-UHFFFAOYSA-N
MW420.40 g/mol
LogP4.76
Rot. Bonds4

About 6-[[6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-difluoromethyl]quinoline

6-[[6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-difluoromethyl]quinoline (PubChem CID 118732800) has the molecular formula C22H15F3N6 and a molecular weight of 420.40 g/mol. Its IUPAC name is 6-[[6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-difluoromethyl]quinoline.

Molecular Properties

Compound Name6-[[6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-difluoromethyl]quinoline
PubChem CID118732800
Molecular FormulaC22H15F3N6
Molecular Weight420.40 g/mol
Exact Mass420.13
IUPAC Name6-[[6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-difluoromethyl]quinoline
SMILESFc1cc(-c2cnn(C3CC3)c2)cn2c(C(F)(F)c3ccc4ncccc4c3)nnc12
InChIInChI=1S/C22H15F3N6/c23-18-9-14(15-10-27-31(12-15)17-4-5-17)11-30-20(18)28-29-21(30)22(24,25)16-3-6-19-13(8-16)2-1-7-26-19/h1-3,6-12,17H,4-5H2
InChIKeyAIFBTSOHUKCCPN-UHFFFAOYSA-N
XLogP4.76
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-difluoromethyl]quinoline?
The IUPAC name of 6-[[6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-difluoromethyl]quinoline (CID 118732800) is 6-[[6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-difluoromethyl]quinoline.
What is the SMILES notation for 6-[[6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-difluoromethyl]quinoline?
The canonical SMILES for 6-[[6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-difluoromethyl]quinoline is Fc1cc(-c2cnn(C3CC3)c2)cn2c(C(F)(F)c3ccc4ncccc4c3)nnc12.
What is the InChIKey of 6-[[6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-difluoromethyl]quinoline?
The InChIKey is AIFBTSOHUKCCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6/c23-18-9-14(15-10-27-31(12-15)17-4-5-17)11-30-20(18)28-29-21(30)22(24,25)16-3-6-19-13(8-16)2-1-7-26-19/h1-3,6-12,17H,4-5H2.
What are the key properties of 6-[[6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-difluoromethyl]quinoline?
6-[[6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-difluoromethyl]quinoline has a molecular weight of 420.40 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-difluoromethyl]quinoline is sourced from PubChem (CID 118732800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).