(1R)-N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide

C23H18ClF4N5O3 — CID 172564353

IUPAC(1R)-N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
SMILESO=C(Nc1cc(Cl)c(-c2ccc(OCC(F)(F)F)nn2)cc1F)N1C2CC[C@@H]1c1c[nH]c(=O)cc1C2
InChIInChI=1S/C23H18ClF4N5O3/c24-15-8-18(16(25)7-13(15)17-2-4-21(32-31-17)36-10-23(26,27)28)30-22(35)33-12-1-3-19(33)14-9-29-20(34)6-11(14)5-12/h2,4,6-9,12,19H,1,3,5,10H2,(H,29,34)(H,30,35)/t12?,19-/m1/s1
InChIKeyQICXIOTYVBXRJH-FKWGRNQDSA-N
MW523.87 g/mol
LogP4.86
Rot. Bonds4

About (1R)-N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide

(1R)-N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide (PubChem CID 172564353) has the molecular formula C23H18ClF4N5O3 and a molecular weight of 523.87 g/mol. Its IUPAC name is (1R)-N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide.

Molecular Properties

Compound Name(1R)-N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
PubChem CID172564353
Molecular FormulaC23H18ClF4N5O3
Molecular Weight523.87 g/mol
Exact Mass523.10
IUPAC Name(1R)-N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
SMILESO=C(Nc1cc(Cl)c(-c2ccc(OCC(F)(F)F)nn2)cc1F)N1C2CC[C@@H]1c1c[nH]c(=O)cc1C2
InChIInChI=1S/C23H18ClF4N5O3/c24-15-8-18(16(25)7-13(15)17-2-4-21(32-31-17)36-10-23(26,27)28)30-22(35)33-12-1-3-19(33)14-9-29-20(34)6-11(14)5-12/h2,4,6-9,12,19H,1,3,5,10H2,(H,29,34)(H,30,35)/t12?,19-/m1/s1
InChIKeyQICXIOTYVBXRJH-FKWGRNQDSA-N
XLogP4.86
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.87
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R)-N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The IUPAC name of (1R)-N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide (CID 172564353) is (1R)-N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide.
What is the SMILES notation for (1R)-N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The canonical SMILES for (1R)-N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide is O=C(Nc1cc(Cl)c(-c2ccc(OCC(F)(F)F)nn2)cc1F)N1C2CC[C@@H]1c1c[nH]c(=O)cc1C2.
What is the InChIKey of (1R)-N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The InChIKey is QICXIOTYVBXRJH-FKWGRNQDSA-N. The full InChI is InChI=1S/C23H18ClF4N5O3/c24-15-8-18(16(25)7-13(15)17-2-4-21(32-31-17)36-10-23(26,27)28)30-22(35)33-12-1-3-19(33)14-9-29-20(34)6-11(14)5-12/h2,4,6-9,12,19H,1,3,5,10H2,(H,29,34)(H,30,35)/t12?,19-/m1/s1.
What are the key properties of (1R)-N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
(1R)-N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide has a molecular weight of 523.87 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide is sourced from PubChem (CID 172564353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).