4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione

C26H29F3N4O4 — CID 166147431

IUPAC4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3CCOCC3)cc12)c1cccc(C(F)(F)[C@@H]2CCCO2)c1F
InChIInChI=1S/C26H29F3N4O4/c1-15(17-5-3-6-20(23(17)27)26(28,29)21-7-4-10-37-21)30-24-19-14-33(16-8-11-36-12-9-16)22(34)13-18(19)25(35)32(2)31-24/h3,5-6,13-16,21H,4,7-12H2,1-2H3,(H,30,31)/t15-,21+/m1/s1
InChIKeyYLMXDBIDMIUTBC-VFNWGFHPSA-N
MW518.54 g/mol
LogP4.03
Rot. Bonds6

About 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione

4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147431) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147431
Molecular FormulaC26H29F3N4O4
Molecular Weight518.54 g/mol
Exact Mass518.21
IUPAC Name4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3CCOCC3)cc12)c1cccc(C(F)(F)[C@@H]2CCCO2)c1F
InChIInChI=1S/C26H29F3N4O4/c1-15(17-5-3-6-20(23(17)27)26(28,29)21-7-4-10-37-21)30-24-19-14-33(16-8-11-36-12-9-16)22(34)13-18(19)25(35)32(2)31-24/h3,5-6,13-16,21H,4,7-12H2,1-2H3,(H,30,31)/t15-,21+/m1/s1
InChIKeyYLMXDBIDMIUTBC-VFNWGFHPSA-N
XLogP4.03
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione with MolForge

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Related Compounds

US10829487, Example I-94
CID 138750799
US10829487, Example I-95
CID 138751279
US20240279221, Example 157
CID 166147434
US20240279221, Example 127
CID 166147452
US20240279221, Example 178
CID 166147455
US20240279221, Example 161
CID 166147459
US20240279221, Example 42
CID 166147468
US20240279221, Example 38
CID 166147473
US20240279221, Example 37
CID 166147486
US20240279221, Example 110
CID 166147488
US20240279221, Example 32
CID 166147502
US20240279221, Example 18
CID 166147512

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione (CID 166147431) is 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione is C[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3CCOCC3)cc12)c1cccc(C(F)(F)[C@@H]2CCCO2)c1F.
What is the InChIKey of 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is YLMXDBIDMIUTBC-VFNWGFHPSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-15(17-5-3-6-20(23(17)27)26(28,29)21-7-4-10-37-21)30-24-19-14-33(16-8-11-36-12-9-16)22(34)13-18(19)25(35)32(2)31-24/h3,5-6,13-16,21H,4,7-12H2,1-2H3,(H,30,31)/t15-,21+/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione?
4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 518.54 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).