6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-N-(1-methyl-5-oxopyrrolidin-3-yl)quinoline-2-carboxamide

C21H18F2N4O3 — CID 118273829

IUPAC6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-N-(1-methyl-5-oxopyrrolidin-3-yl)quinoline-2-carboxamide
SMILESCN1CC(NC(=O)c2ccc3cc(Oc4ccc(C(F)F)cn4)ccc3n2)CC1=O
InChIInChI=1S/C21H18F2N4O3/c1-27-11-14(9-19(27)28)25-21(29)17-5-2-12-8-15(4-6-16(12)26-17)30-18-7-3-13(10-24-18)20(22)23/h2-8,10,14,20H,9,11H2,1H3,(H,25,29)
InChIKeySWTSCRJWTGVILO-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.32
Rot. Bonds5

About 6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-N-(1-methyl-5-oxopyrrolidin-3-yl)quinoline-2-carboxamide

6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-N-(1-methyl-5-oxopyrrolidin-3-yl)quinoline-2-carboxamide (PubChem CID 118273829) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is 6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-N-(1-methyl-5-oxopyrrolidin-3-yl)quinoline-2-carboxamide.

Molecular Properties

Compound Name6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-N-(1-methyl-5-oxopyrrolidin-3-yl)quinoline-2-carboxamide
PubChem CID118273829
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-N-(1-methyl-5-oxopyrrolidin-3-yl)quinoline-2-carboxamide
SMILESCN1CC(NC(=O)c2ccc3cc(Oc4ccc(C(F)F)cn4)ccc3n2)CC1=O
InChIInChI=1S/C21H18F2N4O3/c1-27-11-14(9-19(27)28)25-21(29)17-5-2-12-8-15(4-6-16(12)26-17)30-18-7-3-13(10-24-18)20(22)23/h2-8,10,14,20H,9,11H2,1H3,(H,25,29)
InChIKeySWTSCRJWTGVILO-UHFFFAOYSA-N
XLogP3.32
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-N-(1-methyl-5-oxopyrrolidin-3-yl)quinoline-2-carboxamide?
The IUPAC name of 6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-N-(1-methyl-5-oxopyrrolidin-3-yl)quinoline-2-carboxamide (CID 118273829) is 6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-N-(1-methyl-5-oxopyrrolidin-3-yl)quinoline-2-carboxamide.
What is the SMILES notation for 6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-N-(1-methyl-5-oxopyrrolidin-3-yl)quinoline-2-carboxamide?
The canonical SMILES for 6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-N-(1-methyl-5-oxopyrrolidin-3-yl)quinoline-2-carboxamide is CN1CC(NC(=O)c2ccc3cc(Oc4ccc(C(F)F)cn4)ccc3n2)CC1=O.
What is the InChIKey of 6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-N-(1-methyl-5-oxopyrrolidin-3-yl)quinoline-2-carboxamide?
The InChIKey is SWTSCRJWTGVILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c1-27-11-14(9-19(27)28)25-21(29)17-5-2-12-8-15(4-6-16(12)26-17)30-18-7-3-13(10-24-18)20(22)23/h2-8,10,14,20H,9,11H2,1H3,(H,25,29).
What are the key properties of 6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-N-(1-methyl-5-oxopyrrolidin-3-yl)quinoline-2-carboxamide?
6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-N-(1-methyl-5-oxopyrrolidin-3-yl)quinoline-2-carboxamide has a molecular weight of 412.40 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-N-(1-methyl-5-oxopyrrolidin-3-yl)quinoline-2-carboxamide is sourced from PubChem (CID 118273829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).