[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(2-(18F)fluoroethyl)pyrrolo[2,3-b]pyridin-4-yl]methanone

C24H22F3N5O — CID 153470315

IUPAC[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(2-(18F)fluoroethyl)pyrrolo[2,3-b]pyridin-4-yl]methanone
SMILESC[C@H]1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1ccnc2c1ccn2CC[18F]
InChIInChI=1S/C24H22F3N5O/c1-14-21-20(22(30(2)29-21)15-11-16(26)13-17(27)12-15)5-9-32(14)24(33)19-3-7-28-23-18(19)4-8-31(23)10-6-25/h3-4,7-8,11-14H,5-6,9-10H2,1-2H3/t14-/m0/s1/i25-1
InChIKeyQCCZDVWOKJCPRQ-JQKRUPDSSA-N
MW452.47 g/mol
LogP4.44
Rot. Bonds4

About [(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(2-(18F)fluoroethyl)pyrrolo[2,3-b]pyridin-4-yl]methanone

[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(2-(18F)fluoroethyl)pyrrolo[2,3-b]pyridin-4-yl]methanone (PubChem CID 153470315) has the molecular formula C24H22F3N5O and a molecular weight of 452.47 g/mol. Its IUPAC name is [(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(2-(18F)fluoroethyl)pyrrolo[2,3-b]pyridin-4-yl]methanone.

Molecular Properties

Compound Name[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(2-(18F)fluoroethyl)pyrrolo[2,3-b]pyridin-4-yl]methanone
PubChem CID153470315
Molecular FormulaC24H22F3N5O
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(2-(18F)fluoroethyl)pyrrolo[2,3-b]pyridin-4-yl]methanone
SMILESC[C@H]1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1ccnc2c1ccn2CC[18F]
InChIInChI=1S/C24H22F3N5O/c1-14-21-20(22(30(2)29-21)15-11-16(26)13-17(27)12-15)5-9-32(14)24(33)19-3-7-28-23-18(19)4-8-31(23)10-6-25/h3-4,7-8,11-14H,5-6,9-10H2,1-2H3/t14-/m0/s1/i25-1
InChIKeyQCCZDVWOKJCPRQ-JQKRUPDSSA-N
XLogP4.44
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(2-(18F)fluoroethyl)pyrrolo[2,3-b]pyridin-4-yl]methanone with MolForge

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Related Compounds

[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(2-fluoroethyl)pyrrolo[2,3-b]pyridin-4-yl]methanone
CID 146457839
[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[2-fluoro-5-(2-fluoroethoxy)phenyl]methanone
CID 146457469
[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 146456981
[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[4-fluoro-3-(2-fluoroethoxy)phenyl]methanone
CID 146457704
(5-chloroquinolin-6-yl)-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
CID 146457693
[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(2-hydroxyethyl)indol-5-yl]methanone
CID 146457091
5-[[3-chloro-4-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-2-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one
CID 168935051
[(7S)-3-[3-(difluoromethyl)-5-fluorophenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-3-methyl-4-pyridinyl)methanone
CID 146457140
4-[2-[3-chloro-4-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenyl]ethyl]pyrrolidin-2-one
CID 168935055
[(7S)-3-(1,5-dimethylpyrazol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methanone
CID 167672453
[2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-8-ylmethanone
CID 146457069
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-4-pyridinyl)methanone
CID 146457565

Frequently Asked Questions

What is the IUPAC name of [(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(2-(18F)fluoroethyl)pyrrolo[2,3-b]pyridin-4-yl]methanone?
The IUPAC name of [(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(2-(18F)fluoroethyl)pyrrolo[2,3-b]pyridin-4-yl]methanone (CID 153470315) is [(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(2-(18F)fluoroethyl)pyrrolo[2,3-b]pyridin-4-yl]methanone.
What is the SMILES notation for [(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(2-(18F)fluoroethyl)pyrrolo[2,3-b]pyridin-4-yl]methanone?
The canonical SMILES for [(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(2-(18F)fluoroethyl)pyrrolo[2,3-b]pyridin-4-yl]methanone is C[C@H]1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1ccnc2c1ccn2CC[18F].
What is the InChIKey of [(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(2-(18F)fluoroethyl)pyrrolo[2,3-b]pyridin-4-yl]methanone?
The InChIKey is QCCZDVWOKJCPRQ-JQKRUPDSSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-14-21-20(22(30(2)29-21)15-11-16(26)13-17(27)12-15)5-9-32(14)24(33)19-3-7-28-23-18(19)4-8-31(23)10-6-25/h3-4,7-8,11-14H,5-6,9-10H2,1-2H3/t14-/m0/s1/i25-1.
What are the key properties of [(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(2-(18F)fluoroethyl)pyrrolo[2,3-b]pyridin-4-yl]methanone?
[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(2-(18F)fluoroethyl)pyrrolo[2,3-b]pyridin-4-yl]methanone has a molecular weight of 452.47 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(2-(18F)fluoroethyl)pyrrolo[2,3-b]pyridin-4-yl]methanone is sourced from PubChem (CID 153470315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).