2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2,6-difluorophenyl]methanone

C20H17F2N3O2S — CID 70809214

IUPAC2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2,6-difluorophenyl]methanone
SMILESCc1nc(C)c(COc2ccc(F)c(C(=O)C3CNc4ncccc43)c2F)s1
InChIInChI=1S/C20H17F2N3O2S/c1-10-16(28-11(2)25-10)9-27-15-6-5-14(21)17(18(15)22)19(26)13-8-24-20-12(13)4-3-7-23-20/h3-7,13H,8-9H2,1-2H3,(H,23,24)
InChIKeyLAHYRNLRLMDBPY-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.40
Rot. Bonds5

About 2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2,6-difluorophenyl]methanone

2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2,6-difluorophenyl]methanone (PubChem CID 70809214) has the molecular formula C20H17F2N3O2S and a molecular weight of 401.44 g/mol. Its IUPAC name is 2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2,6-difluorophenyl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2,6-difluorophenyl]methanone
PubChem CID70809214
Molecular FormulaC20H17F2N3O2S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2,6-difluorophenyl]methanone
SMILESCc1nc(C)c(COc2ccc(F)c(C(=O)C3CNc4ncccc43)c2F)s1
InChIInChI=1S/C20H17F2N3O2S/c1-10-16(28-11(2)25-10)9-27-15-6-5-14(21)17(18(15)22)19(26)13-8-24-20-12(13)4-3-7-23-20/h3-7,13H,8-9H2,1-2H3,(H,23,24)
InChIKeyLAHYRNLRLMDBPY-UHFFFAOYSA-N
XLogP4.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2,6-difluorophenyl]methanone?
The IUPAC name of 2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2,6-difluorophenyl]methanone (CID 70809214) is 2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2,6-difluorophenyl]methanone.
What is the SMILES notation for 2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2,6-difluorophenyl]methanone?
The canonical SMILES for 2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2,6-difluorophenyl]methanone is Cc1nc(C)c(COc2ccc(F)c(C(=O)C3CNc4ncccc43)c2F)s1.
What is the InChIKey of 2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2,6-difluorophenyl]methanone?
The InChIKey is LAHYRNLRLMDBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2S/c1-10-16(28-11(2)25-10)9-27-15-6-5-14(21)17(18(15)22)19(26)13-8-24-20-12(13)4-3-7-23-20/h3-7,13H,8-9H2,1-2H3,(H,23,24).
What are the key properties of 2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2,6-difluorophenyl]methanone?
2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2,6-difluorophenyl]methanone has a molecular weight of 401.44 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2,6-difluorophenyl]methanone is sourced from PubChem (CID 70809214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).