(1-methylcyclopropyl) 9-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C23H23F2N5O4 — CID 53232730

IUPAC(1-methylcyclopropyl) 9-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc3c2cnn3-c2ccc(F)cc2F)CC1
InChIInChI=1S/C23H23F2N5O4/c1-23(4-5-23)34-22(31)29-8-13-10-32-11-14(9-29)19(13)33-21-16-7-28-30(20(16)26-12-27-21)18-3-2-15(24)6-17(18)25/h2-3,6-7,12-14,19H,4-5,8-11H2,1H3
InChIKeyCTFDLXKGJUWVRE-UHFFFAOYSA-N
MW471.46 g/mol
LogP3.11
Rot. Bonds4

About (1-methylcyclopropyl) 9-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

(1-methylcyclopropyl) 9-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 53232730) has the molecular formula C23H23F2N5O4 and a molecular weight of 471.46 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 9-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID53232730
Molecular FormulaC23H23F2N5O4
Molecular Weight471.46 g/mol
Exact Mass471.17
IUPAC Name(1-methylcyclopropyl) 9-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc3c2cnn3-c2ccc(F)cc2F)CC1
InChIInChI=1S/C23H23F2N5O4/c1-23(4-5-23)34-22(31)29-8-13-10-32-11-14(9-29)19(13)33-21-16-7-28-30(20(16)26-12-27-21)18-3-2-15(24)6-17(18)25/h2-3,6-7,12-14,19H,4-5,8-11H2,1H3
InChIKeyCTFDLXKGJUWVRE-UHFFFAOYSA-N
XLogP3.11
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1-methylcyclopropyl) 9-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 9-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 9-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 53232730) is (1-methylcyclopropyl) 9-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 9-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 9-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc3c2cnn3-c2ccc(F)cc2F)CC1.
What is the InChIKey of (1-methylcyclopropyl) 9-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is CTFDLXKGJUWVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O4/c1-23(4-5-23)34-22(31)29-8-13-10-32-11-14(9-29)19(13)33-21-16-7-28-30(20(16)26-12-27-21)18-3-2-15(24)6-17(18)25/h2-3,6-7,12-14,19H,4-5,8-11H2,1H3.
What are the key properties of (1-methylcyclopropyl) 9-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
(1-methylcyclopropyl) 9-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 471.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 9-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 53232730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).