6-chloro-4-N-[3,5-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

C21H18ClFN6O3 — CID 118171074

IUPAC6-chloro-4-N-[3,5-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1cc(Cn2nc(C)c(NC(=O)c3cc(C(N)=O)nc4cc(F)c(Cl)cc34)c2C)on1
InChIInChI=1S/C21H18ClFN6O3/c1-9-4-12(32-28-9)8-29-11(3)19(10(2)27-29)26-21(31)14-6-18(20(24)30)25-17-7-16(23)15(22)5-13(14)17/h4-7H,8H2,1-3H3,(H2,24,30)(H,26,31)
InChIKeyZWVARXSCFKIDFG-UHFFFAOYSA-N
MW456.87 g/mol
LogP3.54
Rot. Bonds5

About 6-chloro-4-N-[3,5-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

6-chloro-4-N-[3,5-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (PubChem CID 118171074) has the molecular formula C21H18ClFN6O3 and a molecular weight of 456.87 g/mol. Its IUPAC name is 6-chloro-4-N-[3,5-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name6-chloro-4-N-[3,5-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
PubChem CID118171074
Molecular FormulaC21H18ClFN6O3
Molecular Weight456.87 g/mol
Exact Mass456.11
IUPAC Name6-chloro-4-N-[3,5-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1cc(Cn2nc(C)c(NC(=O)c3cc(C(N)=O)nc4cc(F)c(Cl)cc34)c2C)on1
InChIInChI=1S/C21H18ClFN6O3/c1-9-4-12(32-28-9)8-29-11(3)19(10(2)27-29)26-21(31)14-6-18(20(24)30)25-17-7-16(23)15(22)5-13(14)17/h4-7H,8H2,1-3H3,(H2,24,30)(H,26,31)
InChIKeyZWVARXSCFKIDFG-UHFFFAOYSA-N
XLogP3.54
TPSA128.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.87
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[3,5-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 6-chloro-4-N-[3,5-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (CID 118171074) is 6-chloro-4-N-[3,5-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 6-chloro-4-N-[3,5-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 6-chloro-4-N-[3,5-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is Cc1cc(Cn2nc(C)c(NC(=O)c3cc(C(N)=O)nc4cc(F)c(Cl)cc34)c2C)on1.
What is the InChIKey of 6-chloro-4-N-[3,5-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is ZWVARXSCFKIDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O3/c1-9-4-12(32-28-9)8-29-11(3)19(10(2)27-29)26-21(31)14-6-18(20(24)30)25-17-7-16(23)15(22)5-13(14)17/h4-7H,8H2,1-3H3,(H2,24,30)(H,26,31).
What are the key properties of 6-chloro-4-N-[3,5-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
6-chloro-4-N-[3,5-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 456.87 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[3,5-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).