methyl 2-[2-[2-[4-[[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopropylamino)pyridine-3-carbonyl]amino]-3-fluorobutan-2-yl]oxyethoxy]ethoxy]acetate

C27H32FN7O6 — CID 138696630

IUPACmethyl 2-[2-[2-[4-[[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopropylamino)pyridine-3-carbonyl]amino]-3-fluorobutan-2-yl]oxyethoxy]ethoxy]acetate
SMILESCOC(=O)COCCOCCOC(C)C(F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1NC1CC1
InChIInChI=1S/C27H32FN7O6/c1-17(41-8-7-39-5-6-40-16-25(36)38-2)22(28)15-32-27(37)21-14-30-24(10-23(21)34-20-3-4-20)35-26-19(13-33-35)9-18(11-29)12-31-26/h9-10,12-14,17,20,22H,3-8,15-16H2,1-2H3,(H,30,34)(H,32,37)
InChIKeyAVCQMUMHAIUJLL-UHFFFAOYSA-N
MW569.59 g/mol
LogP1.94
Rot. Bonds16

About methyl 2-[2-[2-[4-[[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopropylamino)pyridine-3-carbonyl]amino]-3-fluorobutan-2-yl]oxyethoxy]ethoxy]acetate

methyl 2-[2-[2-[4-[[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopropylamino)pyridine-3-carbonyl]amino]-3-fluorobutan-2-yl]oxyethoxy]ethoxy]acetate (PubChem CID 138696630) has the molecular formula C27H32FN7O6 and a molecular weight of 569.59 g/mol. Its IUPAC name is methyl 2-[2-[2-[4-[[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopropylamino)pyridine-3-carbonyl]amino]-3-fluorobutan-2-yl]oxyethoxy]ethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[4-[[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopropylamino)pyridine-3-carbonyl]amino]-3-fluorobutan-2-yl]oxyethoxy]ethoxy]acetate
PubChem CID138696630
Molecular FormulaC27H32FN7O6
Molecular Weight569.59 g/mol
Exact Mass569.24
IUPAC Namemethyl 2-[2-[2-[4-[[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopropylamino)pyridine-3-carbonyl]amino]-3-fluorobutan-2-yl]oxyethoxy]ethoxy]acetate
SMILESCOC(=O)COCCOCCOC(C)C(F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1NC1CC1
InChIInChI=1S/C27H32FN7O6/c1-17(41-8-7-39-5-6-40-16-25(36)38-2)22(28)15-32-27(37)21-14-30-24(10-23(21)34-20-3-4-20)35-26-19(13-33-35)9-18(11-29)12-31-26/h9-10,12-14,17,20,22H,3-8,15-16H2,1-2H3,(H,30,34)(H,32,37)
InChIKeyAVCQMUMHAIUJLL-UHFFFAOYSA-N
XLogP1.94
TPSA162.51 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[2-[2-[4-[[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopropylamino)pyridine-3-carbonyl]amino]-3-fluorobutan-2-yl]oxyethoxy]ethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[4-[[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopropylamino)pyridine-3-carbonyl]amino]-3-fluorobutan-2-yl]oxyethoxy]ethoxy]acetate?
The IUPAC name of methyl 2-[2-[2-[4-[[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopropylamino)pyridine-3-carbonyl]amino]-3-fluorobutan-2-yl]oxyethoxy]ethoxy]acetate (CID 138696630) is methyl 2-[2-[2-[4-[[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopropylamino)pyridine-3-carbonyl]amino]-3-fluorobutan-2-yl]oxyethoxy]ethoxy]acetate.
What is the SMILES notation for methyl 2-[2-[2-[4-[[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopropylamino)pyridine-3-carbonyl]amino]-3-fluorobutan-2-yl]oxyethoxy]ethoxy]acetate?
The canonical SMILES for methyl 2-[2-[2-[4-[[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopropylamino)pyridine-3-carbonyl]amino]-3-fluorobutan-2-yl]oxyethoxy]ethoxy]acetate is COC(=O)COCCOCCOC(C)C(F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1NC1CC1.
What is the InChIKey of methyl 2-[2-[2-[4-[[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopropylamino)pyridine-3-carbonyl]amino]-3-fluorobutan-2-yl]oxyethoxy]ethoxy]acetate?
The InChIKey is AVCQMUMHAIUJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O6/c1-17(41-8-7-39-5-6-40-16-25(36)38-2)22(28)15-32-27(37)21-14-30-24(10-23(21)34-20-3-4-20)35-26-19(13-33-35)9-18(11-29)12-31-26/h9-10,12-14,17,20,22H,3-8,15-16H2,1-2H3,(H,30,34)(H,32,37).
What are the key properties of methyl 2-[2-[2-[4-[[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopropylamino)pyridine-3-carbonyl]amino]-3-fluorobutan-2-yl]oxyethoxy]ethoxy]acetate?
methyl 2-[2-[2-[4-[[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopropylamino)pyridine-3-carbonyl]amino]-3-fluorobutan-2-yl]oxyethoxy]ethoxy]acetate has a molecular weight of 569.59 g/mol, XLogP of 1.94, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[4-[[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopropylamino)pyridine-3-carbonyl]amino]-3-fluorobutan-2-yl]oxyethoxy]ethoxy]acetate is sourced from PubChem (CID 138696630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).