2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone

C19H22F3N3O3S — CID 92571014

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)N1CCC[C@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1
InChIInChI=1S/C19H22F3N3O3S/c20-19(21,22)17-4-3-14-16(24-17)9-15(23-14)13-2-1-6-25(10-13)18(26)8-12-5-7-29(27,28)11-12/h3-4,9,12-13,23H,1-2,5-8,10-11H2/t12-,13+/m1/s1
InChIKeyUIQVNVRSYRSFEI-OLZOCXBDSA-N
MW429.46 g/mol
LogP3.11
Rot. Bonds3

About 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone

2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone (PubChem CID 92571014) has the molecular formula C19H22F3N3O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
PubChem CID92571014
Molecular FormulaC19H22F3N3O3S
Molecular Weight429.46 g/mol
Exact Mass429.13
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)N1CCC[C@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1
InChIInChI=1S/C19H22F3N3O3S/c20-19(21,22)17-4-3-14-16(24-17)9-15(23-14)13-2-1-6-25(10-13)18(26)8-12-5-7-29(27,28)11-12/h3-4,9,12-13,23H,1-2,5-8,10-11H2/t12-,13+/m1/s1
InChIKeyUIQVNVRSYRSFEI-OLZOCXBDSA-N
XLogP3.11
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-[2-oxo-2-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one
CID 110236422
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 92597415
2-(3-methoxyphenyl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 110236382
[4-(methoxymethyl)phenyl]-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92611482
(6-methyl-1H-indol-2-yl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92560376
[4-(ethoxymethyl)phenyl]-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 110236430
3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]propan-1-one
CID 110236426
(5-ethyl-3-methyl-1,2-oxazol-4-yl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92588234
(3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92599410
1,4,6-trimethyl-3-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidine-1-carbonyl]pyridin-2-one
CID 92602607
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92588311
2-methoxy-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 95850242

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone (CID 92571014) is 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone is O=C(C[C@H]1CCS(=O)(=O)C1)N1CCC[C@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is UIQVNVRSYRSFEI-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H22F3N3O3S/c20-19(21,22)17-4-3-14-16(24-17)9-15(23-14)13-2-1-6-25(10-13)18(26)8-12-5-7-29(27,28)11-12/h3-4,9,12-13,23H,1-2,5-8,10-11H2/t12-,13+/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone?
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 429.46 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 92571014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).