1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-[(R)-methylsulfinyl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

C20H19F2N3O2S — CID 147504896

IUPAC1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-[(R)-methylsulfinyl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESC[S@@](=O)c1ccccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C20H19F2N3O2S/c1-28(27)18-5-3-2-4-13(18)24-14-8-12(9-17(26)11-6-7-11)23-15-10-16(20(21)22)25-19(14)15/h2-5,8,11,20H,6-7,9-10H2,1H3,(H,23,24)/t28-/m1/s1
InChIKeyFIDFHNPYAXLVFL-MUUNZHRXSA-N
MW403.45 g/mol
LogP3.98
Rot. Bonds7

About 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-[(R)-methylsulfinyl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-[(R)-methylsulfinyl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 147504896) has the molecular formula C20H19F2N3O2S and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-[(R)-methylsulfinyl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-[(R)-methylsulfinyl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID147504896
Molecular FormulaC20H19F2N3O2S
Molecular Weight403.45 g/mol
Exact Mass403.12
IUPAC Name1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-[(R)-methylsulfinyl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESC[S@@](=O)c1ccccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C20H19F2N3O2S/c1-28(27)18-5-3-2-4-13(18)24-14-8-12(9-17(26)11-6-7-11)23-15-10-16(20(21)22)25-19(14)15/h2-5,8,11,20H,6-7,9-10H2,1H3,(H,23,24)/t28-/m1/s1
InChIKeyFIDFHNPYAXLVFL-MUUNZHRXSA-N
XLogP3.98
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-[(R)-methylsulfinyl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-[(R)-methylsulfinyl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 147504896) is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-[(R)-methylsulfinyl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-[(R)-methylsulfinyl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-[(R)-methylsulfinyl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is C[S@@](=O)c1ccccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2.
What is the InChIKey of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-[(R)-methylsulfinyl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is FIDFHNPYAXLVFL-MUUNZHRXSA-N. The full InChI is InChI=1S/C20H19F2N3O2S/c1-28(27)18-5-3-2-4-13(18)24-14-8-12(9-17(26)11-6-7-11)23-15-10-16(20(21)22)25-19(14)15/h2-5,8,11,20H,6-7,9-10H2,1H3,(H,23,24)/t28-/m1/s1.
What are the key properties of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-[(R)-methylsulfinyl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-[(R)-methylsulfinyl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 403.45 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-[(R)-methylsulfinyl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 147504896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).