[2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone

C22H18F3N5O — CID 146457026

IUPAC[2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone
SMILESCC1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1cncc2[nH]ccc12
InChIInChI=1S/C22H18F3N5O/c1-11-20-14(21(29(2)28-20)12-7-16(23)19(25)17(24)8-12)4-6-30(11)22(31)15-9-26-10-18-13(15)3-5-27-18/h3,5,7-11,27H,4,6H2,1-2H3
InChIKeyKERQBRHFVNGSTG-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.14
Rot. Bonds2

About [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone

[2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone (PubChem CID 146457026) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone
PubChem CID146457026
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name[2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone
SMILESCC1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1cncc2[nH]ccc12
InChIInChI=1S/C22H18F3N5O/c1-11-20-14(21(29(2)28-20)12-7-16(23)19(25)17(24)8-12)4-6-30(11)22(31)15-9-26-10-18-13(15)3-5-27-18/h3,5,7-11,27H,4,6H2,1-2H3
InChIKeyKERQBRHFVNGSTG-UHFFFAOYSA-N
XLogP4.14
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone with MolForge

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Related Compounds

[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methanone
CID 146456958
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone
CID 146469309
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxy-3-pyridinyl)methanone
CID 146456854
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-(1-fluorocyclopropyl)-1-methylpyrazol-4-yl]methanone
CID 146456542
7-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-3H-1,3-benzoxazol-2-one
CID 146456733
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 146456931
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxy-2-methyl-3-pyridinyl)methanone
CID 146457832
[2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-8-ylmethanone
CID 146457069
[5-(cyclobutylmethyl)-1H-pyrazol-4-yl]-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
CID 146469298
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1-methylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 146456791
[(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
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[2-(trifluoromethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid
CID 146456823

Frequently Asked Questions

What is the IUPAC name of [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone?
The IUPAC name of [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone (CID 146457026) is [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone.
What is the SMILES notation for [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone?
The canonical SMILES for [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone is CC1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1cncc2[nH]ccc12.
What is the InChIKey of [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone?
The InChIKey is KERQBRHFVNGSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-11-20-14(21(29(2)28-20)12-7-16(23)19(25)17(24)8-12)4-6-30(11)22(31)15-9-26-10-18-13(15)3-5-27-18/h3,5,7-11,27H,4,6H2,1-2H3.
What are the key properties of [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone?
[2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone has a molecular weight of 425.41 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone is sourced from PubChem (CID 146457026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).