6-cyclopropyl-4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

C21H21F3N4O3 — CID 166147562

IUPAC6-cyclopropyl-4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@H](Nc1nn(C)c(=O)c2cc(=O)n(C3CC3)cc12)c1cccc(C(F)(F)CO)c1F
InChIInChI=1S/C21H21F3N4O3/c1-11(13-4-3-5-16(18(13)22)21(23,24)10-29)25-19-15-9-28(12-6-7-12)17(30)8-14(15)20(31)27(2)26-19/h3-5,8-9,11-12,29H,6-7,10H2,1-2H3,(H,25,26)/t11-/m0/s1
InChIKeyWOSIEGGPLDKAQJ-NSHDSACASA-N
MW434.42 g/mol
LogP2.83
Rot. Bonds6

About 6-cyclopropyl-4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

6-cyclopropyl-4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147562) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 6-cyclopropyl-4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name6-cyclopropyl-4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147562
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name6-cyclopropyl-4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@H](Nc1nn(C)c(=O)c2cc(=O)n(C3CC3)cc12)c1cccc(C(F)(F)CO)c1F
InChIInChI=1S/C21H21F3N4O3/c1-11(13-4-3-5-16(18(13)22)21(23,24)10-29)25-19-15-9-28(12-6-7-12)17(30)8-14(15)20(31)27(2)26-19/h3-5,8-9,11-12,29H,6-7,10H2,1-2H3,(H,25,26)/t11-/m0/s1
InChIKeyWOSIEGGPLDKAQJ-NSHDSACASA-N
XLogP2.83
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 6-cyclopropyl-4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 166147562) is 6-cyclopropyl-4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 6-cyclopropyl-4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 6-cyclopropyl-4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is C[C@H](Nc1nn(C)c(=O)c2cc(=O)n(C3CC3)cc12)c1cccc(C(F)(F)CO)c1F.
What is the InChIKey of 6-cyclopropyl-4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is WOSIEGGPLDKAQJ-NSHDSACASA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-11(13-4-3-5-16(18(13)22)21(23,24)10-29)25-19-15-9-28(12-6-7-12)17(30)8-14(15)20(31)27(2)26-19/h3-5,8-9,11-12,29H,6-7,10H2,1-2H3,(H,25,26)/t11-/m0/s1.
What are the key properties of 6-cyclopropyl-4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
6-cyclopropyl-4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 434.42 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).