4-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-2-amine

C28H33F5N8O3 — CID 172563226

IUPAC4-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-2-amine
SMILESC[C@H](Nc1cc([C@@H](Oc2nn(C)c3nnc(-c4cnc(OC(C)(C)C)nc4OC(C)(C)C)cc23)C(F)F)ccn1)C(F)(F)F
InChIInChI=1S/C28H33F5N8O3/c1-14(28(31,32)33)36-19-11-15(9-10-34-19)20(21(29)30)42-24-16-12-18(38-39-22(16)41(8)40-24)17-13-35-25(44-27(5,6)7)37-23(17)43-26(2,3)4/h9-14,20-21H,1-8H3,(H,34,36)/t14-,20+/m0/s1
InChIKeyYYDOAJIVLLJFQL-VBKZILBWSA-N
MW624.62 g/mol
LogP6.32
Rot. Bonds9

About 4-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-2-amine

4-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-2-amine (PubChem CID 172563226) has the molecular formula C28H33F5N8O3 and a molecular weight of 624.62 g/mol. Its IUPAC name is 4-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-2-amine
PubChem CID172563226
Molecular FormulaC28H33F5N8O3
Molecular Weight624.62 g/mol
Exact Mass624.26
IUPAC Name4-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-2-amine
SMILESC[C@H](Nc1cc([C@@H](Oc2nn(C)c3nnc(-c4cnc(OC(C)(C)C)nc4OC(C)(C)C)cc23)C(F)F)ccn1)C(F)(F)F
InChIInChI=1S/C28H33F5N8O3/c1-14(28(31,32)33)36-19-11-15(9-10-34-19)20(21(29)30)42-24-16-12-18(38-39-22(16)41(8)40-24)17-13-35-25(44-27(5,6)7)37-23(17)43-26(2,3)4/h9-14,20-21H,1-8H3,(H,34,36)/t14-,20+/m0/s1
InChIKeyYYDOAJIVLLJFQL-VBKZILBWSA-N
XLogP6.32
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.62
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-2-amine?
The IUPAC name of 4-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-2-amine (CID 172563226) is 4-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-2-amine.
What is the SMILES notation for 4-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-2-amine?
The canonical SMILES for 4-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-2-amine is C[C@H](Nc1cc([C@@H](Oc2nn(C)c3nnc(-c4cnc(OC(C)(C)C)nc4OC(C)(C)C)cc23)C(F)F)ccn1)C(F)(F)F.
What is the InChIKey of 4-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-2-amine?
The InChIKey is YYDOAJIVLLJFQL-VBKZILBWSA-N. The full InChI is InChI=1S/C28H33F5N8O3/c1-14(28(31,32)33)36-19-11-15(9-10-34-19)20(21(29)30)42-24-16-12-18(38-39-22(16)41(8)40-24)17-13-35-25(44-27(5,6)7)37-23(17)43-26(2,3)4/h9-14,20-21H,1-8H3,(H,34,36)/t14-,20+/m0/s1.
What are the key properties of 4-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-2-amine?
4-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-2-amine has a molecular weight of 624.62 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-2-amine is sourced from PubChem (CID 172563226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).