1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol

C25H28F3N5O2 — CID 156526751

IUPAC1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(N3CC4CC(C3)O4)ncc12
InChIInChI=1S/C25H28F3N5O2/c1-13(17-6-5-7-20(22(17)26)25(27,28)24(3,4)34)30-23-18-9-21(29-10-19(18)14(2)31-32-23)33-11-15-8-16(12-33)35-15/h5-7,9-10,13,15-16,34H,8,11-12H2,1-4H3,(H,30,32)/t13-,15?,16?/m1/s1
InChIKeyFBPKZQPMGRXOFW-IUDNXUCKSA-N
MW487.53 g/mol
LogP4.49
Rot. Bonds6

About 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol

1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol (PubChem CID 156526751) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
PubChem CID156526751
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Name1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(N3CC4CC(C3)O4)ncc12
InChIInChI=1S/C25H28F3N5O2/c1-13(17-6-5-7-20(22(17)26)25(27,28)24(3,4)34)30-23-18-9-21(29-10-19(18)14(2)31-32-23)33-11-15-8-16(12-33)35-15/h5-7,9-10,13,15-16,34H,8,11-12H2,1-4H3,(H,30,32)/t13-,15?,16?/m1/s1
InChIKeyFBPKZQPMGRXOFW-IUDNXUCKSA-N
XLogP4.49
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?
The IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol (CID 156526751) is 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol.
What is the SMILES notation for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?
The canonical SMILES for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(N3CC4CC(C3)O4)ncc12.
What is the InChIKey of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?
The InChIKey is FBPKZQPMGRXOFW-IUDNXUCKSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c1-13(17-6-5-7-20(22(17)26)25(27,28)24(3,4)34)30-23-18-9-21(29-10-19(18)14(2)31-32-23)33-11-15-8-16(12-33)35-15/h5-7,9-10,13,15-16,34H,8,11-12H2,1-4H3,(H,30,32)/t13-,15?,16?/m1/s1.
What are the key properties of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?
1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol has a molecular weight of 487.53 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol is sourced from PubChem (CID 156526751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).