tert-butyl (3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate

C28H29FN4O3 — CID 130247404

IUPACtert-butyl (3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2nc(-c3ccc(OCc4ccccc4F)cc3)c3cnccc32)C1
InChIInChI=1S/C28H29FN4O3/c1-28(2,3)36-27(34)32-15-13-21(17-32)33-25-12-14-30-16-23(25)26(31-33)19-8-10-22(11-9-19)35-18-20-6-4-5-7-24(20)29/h4-12,14,16,21H,13,15,17-18H2,1-3H3/t21-/m1/s1
InChIKeyQOGMOMYFYNHTOB-OAQYLSRUSA-N
MW488.56 g/mol
LogP6.00
Rot. Bonds5

About tert-butyl (3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 130247404) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate
PubChem CID130247404
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC Nametert-butyl (3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2nc(-c3ccc(OCc4ccccc4F)cc3)c3cnccc32)C1
InChIInChI=1S/C28H29FN4O3/c1-28(2,3)36-27(34)32-15-13-21(17-32)33-25-12-14-30-16-23(25)26(31-33)19-8-10-22(11-9-19)35-18-20-6-4-5-7-24(20)29/h4-12,14,16,21H,13,15,17-18H2,1-3H3/t21-/m1/s1
InChIKeyQOGMOMYFYNHTOB-OAQYLSRUSA-N
XLogP6.00
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate (CID 130247404) is tert-butyl (3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](n2nc(-c3ccc(OCc4ccccc4F)cc3)c3cnccc32)C1.
What is the InChIKey of tert-butyl (3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is QOGMOMYFYNHTOB-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-28(2,3)36-27(34)32-15-13-21(17-32)33-25-12-14-30-16-23(25)26(31-33)19-8-10-22(11-9-19)35-18-20-6-4-5-7-24(20)29/h4-12,14,16,21H,13,15,17-18H2,1-3H3/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 488.56 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130247404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).