2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one

C45H34F3N5O3 — CID 155012576

IUPAC2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
SMILESCC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(OC3CN(C(c4ccccc4)c4ccccc4)C3)c(F)c2)c2c(N)cncc21
InChIInChI=1S/C45H34F3N5O3/c1-26(45-39(29-14-8-15-31(46)20-29)44(54)40-33(47)16-9-17-38(40)56-45)53-36-23-50-22-35(49)41(36)42(51-53)30-18-19-37(34(48)21-30)55-32-24-52(25-32)43(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-23,26,32,43H,24-25,49H2,1H3
InChIKeySREYUWWAFRYAAO-UHFFFAOYSA-N
MW749.79 g/mol
LogP9.33
Rot. Bonds9

About 2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one

2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (PubChem CID 155012576) has the molecular formula C45H34F3N5O3 and a molecular weight of 749.79 g/mol. Its IUPAC name is 2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
PubChem CID155012576
Molecular FormulaC45H34F3N5O3
Molecular Weight749.79 g/mol
Exact Mass749.26
IUPAC Name2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
SMILESCC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(OC3CN(C(c4ccccc4)c4ccccc4)C3)c(F)c2)c2c(N)cncc21
InChIInChI=1S/C45H34F3N5O3/c1-26(45-39(29-14-8-15-31(46)20-29)44(54)40-33(47)16-9-17-38(40)56-45)53-36-23-50-22-35(49)41(36)42(51-53)30-18-19-37(34(48)21-30)55-32-24-52(25-32)43(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-23,26,32,43H,24-25,49H2,1H3
InChIKeySREYUWWAFRYAAO-UHFFFAOYSA-N
XLogP9.33
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.79
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (CID 155012576) is 2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is CC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(OC3CN(C(c4ccccc4)c4ccccc4)C3)c(F)c2)c2c(N)cncc21.
What is the InChIKey of 2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is SREYUWWAFRYAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34F3N5O3/c1-26(45-39(29-14-8-15-31(46)20-29)44(54)40-33(47)16-9-17-38(40)56-45)53-36-23-50-22-35(49)41(36)42(51-53)30-18-19-37(34(48)21-30)55-32-24-52(25-32)43(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-23,26,32,43H,24-25,49H2,1H3.
What are the key properties of 2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 749.79 g/mol, XLogP of 9.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 155012576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).