(2R)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethanol

C25H21ClFN5O2 — CID 57393417

IUPAC(2R)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethanol
SMILESCOc1cc(-c2nnc3n([C@@H](CO)c4ccc(F)cc4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H21ClFN5O2/c1-15-11-31(14-28-15)21-8-5-17(9-23(21)34-2)24-20-10-18(26)12-32(25(20)30-29-24)22(13-33)16-3-6-19(27)7-4-16/h3-12,14,22,33H,13H2,1-2H3/t22-/m0/s1
InChIKeyBXDUSYZPPIOYTP-QFIPXVFZSA-N
MW477.93 g/mol
LogP4.93
Rot. Bonds6

About (2R)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethanol

(2R)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethanol (PubChem CID 57393417) has the molecular formula C25H21ClFN5O2 and a molecular weight of 477.93 g/mol. Its IUPAC name is (2R)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name(2R)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethanol
PubChem CID57393417
Molecular FormulaC25H21ClFN5O2
Molecular Weight477.93 g/mol
Exact Mass477.14
IUPAC Name(2R)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethanol
SMILESCOc1cc(-c2nnc3n([C@@H](CO)c4ccc(F)cc4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H21ClFN5O2/c1-15-11-31(14-28-15)21-8-5-17(9-23(21)34-2)24-20-10-18(26)12-32(25(20)30-29-24)22(13-33)16-3-6-19(27)7-4-16/h3-12,14,22,33H,13H2,1-2H3/t22-/m0/s1
InChIKeyBXDUSYZPPIOYTP-QFIPXVFZSA-N
XLogP4.93
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethanol?
The IUPAC name of (2R)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethanol (CID 57393417) is (2R)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethanol.
What is the SMILES notation for (2R)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethanol?
The canonical SMILES for (2R)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethanol is COc1cc(-c2nnc3n([C@@H](CO)c4ccc(F)cc4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.
What is the InChIKey of (2R)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethanol?
The InChIKey is BXDUSYZPPIOYTP-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21ClFN5O2/c1-15-11-31(14-28-15)21-8-5-17(9-23(21)34-2)24-20-10-18(26)12-32(25(20)30-29-24)22(13-33)16-3-6-19(27)7-4-16/h3-12,14,22,33H,13H2,1-2H3/t22-/m0/s1.
What are the key properties of (2R)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethanol?
(2R)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethanol has a molecular weight of 477.93 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethanol is sourced from PubChem (CID 57393417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).