(3-ethylsulfinyl-5-pyridin-3-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone

C21H17F3N4O2S — CID 122454257

IUPAC(3-ethylsulfinyl-5-pyridin-3-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone
SMILESCCS(=O)c1cc(-c2cccnc2)cnc1C(=O)N1CCc2ncc(C(F)(F)F)cc21
InChIInChI=1S/C21H17F3N4O2S/c1-2-31(30)18-8-14(13-4-3-6-25-10-13)11-27-19(18)20(29)28-7-5-16-17(28)9-15(12-26-16)21(22,23)24/h3-4,6,8-12H,2,5,7H2,1H3
InChIKeyGZCXNMSZUCYTCB-UHFFFAOYSA-N
MW446.45 g/mol
LogP3.89
Rot. Bonds4

About (3-ethylsulfinyl-5-pyridin-3-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone

(3-ethylsulfinyl-5-pyridin-3-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone (PubChem CID 122454257) has the molecular formula C21H17F3N4O2S and a molecular weight of 446.45 g/mol. Its IUPAC name is (3-ethylsulfinyl-5-pyridin-3-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethylsulfinyl-5-pyridin-3-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone
PubChem CID122454257
Molecular FormulaC21H17F3N4O2S
Molecular Weight446.45 g/mol
Exact Mass446.10
IUPAC Name(3-ethylsulfinyl-5-pyridin-3-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone
SMILESCCS(=O)c1cc(-c2cccnc2)cnc1C(=O)N1CCc2ncc(C(F)(F)F)cc21
InChIInChI=1S/C21H17F3N4O2S/c1-2-31(30)18-8-14(13-4-3-6-25-10-13)11-27-19(18)20(29)28-7-5-16-17(28)9-15(12-26-16)21(22,23)24/h3-4,6,8-12H,2,5,7H2,1H3
InChIKeyGZCXNMSZUCYTCB-UHFFFAOYSA-N
XLogP3.89
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Vtp-43742
CID 118282339
Vimirogant
CID 91826726
US10696692, Example 211
CID 90026311
N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylpyridin-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 118160928
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)pyridin-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282314
(7S)-N-[(5-ethylsulfonylpyridin-2-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282320
(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)pyridin-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282325
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282327
(7R)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282328
(7S)-6-[(4,4-difluorocyclohexyl)methyl]-N-[(5-ethylsulfonylpyridin-2-yl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282330
(7S)-N-[(1R)-1-(5-ethylsulfonylpyridin-2-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282341
(7S)-N-[(1S)-1-(5-ethylsulfonylpyridin-2-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282342

Frequently Asked Questions

What is the IUPAC name of (3-ethylsulfinyl-5-pyridin-3-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone?
The IUPAC name of (3-ethylsulfinyl-5-pyridin-3-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone (CID 122454257) is (3-ethylsulfinyl-5-pyridin-3-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone.
What is the SMILES notation for (3-ethylsulfinyl-5-pyridin-3-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone?
The canonical SMILES for (3-ethylsulfinyl-5-pyridin-3-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone is CCS(=O)c1cc(-c2cccnc2)cnc1C(=O)N1CCc2ncc(C(F)(F)F)cc21.
What is the InChIKey of (3-ethylsulfinyl-5-pyridin-3-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone?
The InChIKey is GZCXNMSZUCYTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2S/c1-2-31(30)18-8-14(13-4-3-6-25-10-13)11-27-19(18)20(29)28-7-5-16-17(28)9-15(12-26-16)21(22,23)24/h3-4,6,8-12H,2,5,7H2,1H3.
What are the key properties of (3-ethylsulfinyl-5-pyridin-3-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone?
(3-ethylsulfinyl-5-pyridin-3-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone has a molecular weight of 446.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylsulfinyl-5-pyridin-3-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone is sourced from PubChem (CID 122454257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).