1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(trifluoromethyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

C21H20F3N3O3S — CID 147261256

IUPAC1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(trifluoromethyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCC1=Nc2c(Nc3ccc(C(F)(F)F)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1
InChIInChI=1S/C21H20F3N3O3S/c1-11-7-16-20(25-11)17(9-14(26-16)10-18(28)12-3-4-12)27-15-6-5-13(21(22,23)24)8-19(15)31(2,29)30/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,26,27)
InChIKeyCOPGESICXPOXKY-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.42
Rot. Bonds6

About 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(trifluoromethyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(trifluoromethyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 147261256) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(trifluoromethyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(trifluoromethyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID147261256
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(trifluoromethyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCC1=Nc2c(Nc3ccc(C(F)(F)F)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1
InChIInChI=1S/C21H20F3N3O3S/c1-11-7-16-20(25-11)17(9-14(26-16)10-18(28)12-3-4-12)27-15-6-5-13(21(22,23)24)8-19(15)31(2,29)30/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,26,27)
InChIKeyCOPGESICXPOXKY-UHFFFAOYSA-N
XLogP4.42
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(trifluoromethyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(trifluoromethyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 147261256) is 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(trifluoromethyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(trifluoromethyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(trifluoromethyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is CC1=Nc2c(Nc3ccc(C(F)(F)F)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1.
What is the InChIKey of 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(trifluoromethyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is COPGESICXPOXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-11-7-16-20(25-11)17(9-14(26-16)10-18(28)12-3-4-12)27-15-6-5-13(21(22,23)24)8-19(15)31(2,29)30/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,26,27).
What are the key properties of 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(trifluoromethyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(trifluoromethyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 451.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(trifluoromethyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 147261256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).