5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-7-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazine-2,8-dione

C21H23F2N5O3 — CID 169254500

IUPAC5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-7-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazine-2,8-dione
SMILESCn1nc(NCc2cccc(C(C)(F)F)c2)c2cc(N3CCOCC3)c(=O)[nH]c2c1=O
InChIInChI=1S/C21H23F2N5O3/c1-21(22,23)14-5-3-4-13(10-14)12-24-18-15-11-16(28-6-8-31-9-7-28)19(29)25-17(15)20(30)27(2)26-18/h3-5,10-11H,6-9,12H2,1-2H3,(H,24,26)(H,25,29)
InChIKeyLFFKYAGWNQWJRW-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.18
Rot. Bonds5

About 5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-7-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazine-2,8-dione

5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-7-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazine-2,8-dione (PubChem CID 169254500) has the molecular formula C21H23F2N5O3 and a molecular weight of 431.44 g/mol. Its IUPAC name is 5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-7-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazine-2,8-dione.

Molecular Properties

Compound Name5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-7-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazine-2,8-dione
PubChem CID169254500
Molecular FormulaC21H23F2N5O3
Molecular Weight431.44 g/mol
Exact Mass431.18
IUPAC Name5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-7-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazine-2,8-dione
SMILESCn1nc(NCc2cccc(C(C)(F)F)c2)c2cc(N3CCOCC3)c(=O)[nH]c2c1=O
InChIInChI=1S/C21H23F2N5O3/c1-21(22,23)14-5-3-4-13(10-14)12-24-18-15-11-16(28-6-8-31-9-7-28)19(29)25-17(15)20(30)27(2)26-18/h3-5,10-11H,6-9,12H2,1-2H3,(H,24,26)(H,25,29)
InChIKeyLFFKYAGWNQWJRW-UHFFFAOYSA-N
XLogP2.18
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-7-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazine-2,8-dione?
The IUPAC name of 5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-7-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazine-2,8-dione (CID 169254500) is 5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-7-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazine-2,8-dione.
What is the SMILES notation for 5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-7-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazine-2,8-dione?
The canonical SMILES for 5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-7-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazine-2,8-dione is Cn1nc(NCc2cccc(C(C)(F)F)c2)c2cc(N3CCOCC3)c(=O)[nH]c2c1=O.
What is the InChIKey of 5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-7-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazine-2,8-dione?
The InChIKey is LFFKYAGWNQWJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O3/c1-21(22,23)14-5-3-4-13(10-14)12-24-18-15-11-16(28-6-8-31-9-7-28)19(29)25-17(15)20(30)27(2)26-18/h3-5,10-11H,6-9,12H2,1-2H3,(H,24,26)(H,25,29).
What are the key properties of 5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-7-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazine-2,8-dione?
5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-7-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazine-2,8-dione has a molecular weight of 431.44 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-7-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazine-2,8-dione is sourced from PubChem (CID 169254500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).