[2-chloro-5-(2-fluoroethoxy)phenyl]-[3-(3,5-difluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

C22H19ClF3N3O2 — CID 146516229

IUPAC[2-chloro-5-(2-fluoroethoxy)phenyl]-[3-(3,5-difluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)CCN(C(=O)c1cc(OCCF)ccc1Cl)C2
InChIInChI=1S/C22H19ClF3N3O2/c1-28-21(13-8-14(25)10-15(26)9-13)17-4-6-29(12-20(17)27-28)22(30)18-11-16(31-7-5-24)2-3-19(18)23/h2-3,8-11H,4-7,12H2,1H3
InChIKeyMRHRFUZOUYESQS-UHFFFAOYSA-N
MW449.86 g/mol
LogP4.57
Rot. Bonds5

About [2-chloro-5-(2-fluoroethoxy)phenyl]-[3-(3,5-difluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

[2-chloro-5-(2-fluoroethoxy)phenyl]-[3-(3,5-difluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 146516229) has the molecular formula C22H19ClF3N3O2 and a molecular weight of 449.86 g/mol. Its IUPAC name is [2-chloro-5-(2-fluoroethoxy)phenyl]-[3-(3,5-difluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[2-chloro-5-(2-fluoroethoxy)phenyl]-[3-(3,5-difluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
PubChem CID146516229
Molecular FormulaC22H19ClF3N3O2
Molecular Weight449.86 g/mol
Exact Mass449.11
IUPAC Name[2-chloro-5-(2-fluoroethoxy)phenyl]-[3-(3,5-difluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)CCN(C(=O)c1cc(OCCF)ccc1Cl)C2
InChIInChI=1S/C22H19ClF3N3O2/c1-28-21(13-8-14(25)10-15(26)9-13)17-4-6-29(12-20(17)27-28)22(30)18-11-16(31-7-5-24)2-3-19(18)23/h2-3,8-11H,4-7,12H2,1H3
InChIKeyMRHRFUZOUYESQS-UHFFFAOYSA-N
XLogP4.57
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-chloro-5-(2-fluoroethoxy)phenyl]-[3-(3,5-difluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(2-fluoroethoxy)phenyl]-[3-(3,5-difluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The IUPAC name of [2-chloro-5-(2-fluoroethoxy)phenyl]-[3-(3,5-difluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (CID 146516229) is [2-chloro-5-(2-fluoroethoxy)phenyl]-[3-(3,5-difluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for [2-chloro-5-(2-fluoroethoxy)phenyl]-[3-(3,5-difluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The canonical SMILES for [2-chloro-5-(2-fluoroethoxy)phenyl]-[3-(3,5-difluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is Cn1nc2c(c1-c1cc(F)cc(F)c1)CCN(C(=O)c1cc(OCCF)ccc1Cl)C2.
What is the InChIKey of [2-chloro-5-(2-fluoroethoxy)phenyl]-[3-(3,5-difluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The InChIKey is MRHRFUZOUYESQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O2/c1-28-21(13-8-14(25)10-15(26)9-13)17-4-6-29(12-20(17)27-28)22(30)18-11-16(31-7-5-24)2-3-19(18)23/h2-3,8-11H,4-7,12H2,1H3.
What are the key properties of [2-chloro-5-(2-fluoroethoxy)phenyl]-[3-(3,5-difluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
[2-chloro-5-(2-fluoroethoxy)phenyl]-[3-(3,5-difluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 449.86 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(2-fluoroethoxy)phenyl]-[3-(3,5-difluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 146516229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).