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

C25H20ClF2N5O2 — CID 58110878

IUPAC2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,5-difluorophenyl)ethanol
SMILESCOc1cc(-c2nnc3n(C(CO)c4cc(F)cc(F)c4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H20ClF2N5O2/c1-14-10-32(13-29-14)21-4-3-15(7-23(21)35-2)24-20-8-17(26)11-33(25(20)31-30-24)22(12-34)16-5-18(27)9-19(28)6-16/h3-11,13,22,34H,12H2,1-2H3
InChIKeyLJPZGRVNKPIOBC-UHFFFAOYSA-N
MW495.92 g/mol
LogP5.07
Rot. Bonds6

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

2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,5-difluorophenyl)ethanol (PubChem CID 58110878) has the molecular formula C25H20ClF2N5O2 and a molecular weight of 495.92 g/mol. Its IUPAC name is 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,5-difluorophenyl)ethanol.

Molecular Properties

Compound Name2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,5-difluorophenyl)ethanol
PubChem CID58110878
Molecular FormulaC25H20ClF2N5O2
Molecular Weight495.92 g/mol
Exact Mass495.13
IUPAC Name2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,5-difluorophenyl)ethanol
SMILESCOc1cc(-c2nnc3n(C(CO)c4cc(F)cc(F)c4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H20ClF2N5O2/c1-14-10-32(13-29-14)21-4-3-15(7-23(21)35-2)24-20-8-17(26)11-33(25(20)31-30-24)22(12-34)16-5-18(27)9-19(28)6-16/h3-11,13,22,34H,12H2,1-2H3
InChIKeyLJPZGRVNKPIOBC-UHFFFAOYSA-N
XLogP5.07
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.92
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,5-difluorophenyl)ethanol?
The IUPAC name of 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,5-difluorophenyl)ethanol (CID 58110878) is 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,5-difluorophenyl)ethanol.
What is the SMILES notation for 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,5-difluorophenyl)ethanol?
The canonical SMILES for 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,5-difluorophenyl)ethanol is COc1cc(-c2nnc3n(C(CO)c4cc(F)cc(F)c4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,5-difluorophenyl)ethanol?
The InChIKey is LJPZGRVNKPIOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N5O2/c1-14-10-32(13-29-14)21-4-3-15(7-23(21)35-2)24-20-8-17(26)11-33(25(20)31-30-24)22(12-34)16-5-18(27)9-19(28)6-16/h3-11,13,22,34H,12H2,1-2H3.
What are the key properties of 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,5-difluorophenyl)ethanol?
2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,5-difluorophenyl)ethanol has a molecular weight of 495.92 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,5-difluorophenyl)ethanol is sourced from PubChem (CID 58110878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).