1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[8-methyl-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol

C27H29F6N5O2 — CID 170113313

About 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[8-methyl-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol

1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[8-methyl-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol (PubChem CID 170113313) has the molecular formula C27H29F6N5O2 and a molecular weight of 569.55 g/mol. Its IUPAC name is 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[8-methyl-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[8-methyl-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
• PubChem CID: 170113313
• Molecular Formula: C27H29F6N5O2
• Molecular Weight: 569.55 g/mol
• Exact Mass: 569.22
• IUPAC Name: 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[8-methyl-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
• SMILES: Cc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(N3CCC4(COC4)C3)c(C(F)(F)F)nc12
• InChI: InChI=1S/C27H29F6N5O2/c1-14(16-6-5-7-18(20(16)28)26(29,30)24(3,4)39)34-23-17-10-19(38-9-8-25(11-38)12-40-13-25)22(27(31,32)33)35-21(17)15(2)36-37-23/h5-7,10,14,39H,8-9,11-13H2,1-4H3,(H,34,37)/t14-/m1/s1
• InChIKey: NOYJYXODGIUQLT-CQSZACIVSA-N
• XLogP: 5.75
• TPSA: 83.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.55
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[8-methyl-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?

The IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[8-methyl-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol (CID 170113313) is 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[8-methyl-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol.

What is the SMILES notation for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[8-methyl-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?

The canonical SMILES for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[8-methyl-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(N3CCC4(COC4)C3)c(C(F)(F)F)nc12.

What is the InChIKey of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[8-methyl-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?

The InChIKey is NOYJYXODGIUQLT-CQSZACIVSA-N. The full InChI is InChI=1S/C27H29F6N5O2/c1-14(16-6-5-7-18(20(16)28)26(29,30)24(3,4)39)34-23-17-10-19(38-9-8-25(11-38)12-40-13-25)22(27(31,32)33)35-21(17)15(2)36-37-23/h5-7,10,14,39H,8-9,11-13H2,1-4H3,(H,34,37)/t14-/m1/s1.

What are the key properties of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[8-methyl-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?

1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[8-methyl-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol has a molecular weight of 569.55 g/mol, XLogP of 5.75, 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-[[8-methyl-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol is sourced from PubChem (CID 170113313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).