1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[(1S)-1-methoxyethyl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

C23H25F2N3O4S — CID 146868270

IUPAC1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[(1S)-1-methoxyethyl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCO[C@@H](C)c1ccc(Nc2cc(CC(=O)C3CC3)nc3c2N=C(C(F)F)C3)c(S(C)(=O)=O)c1
InChIInChI=1S/C23H25F2N3O4S/c1-12(32-2)14-6-7-16(21(8-14)33(3,30)31)27-17-9-15(10-20(29)13-4-5-13)26-18-11-19(23(24)25)28-22(17)18/h6-9,12-13,23H,4-5,10-11H2,1-3H3,(H,26,27)/t12-/m0/s1
InChIKeySMTRZNHBKXOYHC-LBPRGKRZSA-N
MW477.53 g/mol
LogP4.35
Rot. Bonds9

About 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[(1S)-1-methoxyethyl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[(1S)-1-methoxyethyl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 146868270) has the molecular formula C23H25F2N3O4S and a molecular weight of 477.53 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[(1S)-1-methoxyethyl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[(1S)-1-methoxyethyl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID146868270
Molecular FormulaC23H25F2N3O4S
Molecular Weight477.53 g/mol
Exact Mass477.15
IUPAC Name1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[(1S)-1-methoxyethyl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCO[C@@H](C)c1ccc(Nc2cc(CC(=O)C3CC3)nc3c2N=C(C(F)F)C3)c(S(C)(=O)=O)c1
InChIInChI=1S/C23H25F2N3O4S/c1-12(32-2)14-6-7-16(21(8-14)33(3,30)31)27-17-9-15(10-20(29)13-4-5-13)26-18-11-19(23(24)25)28-22(17)18/h6-9,12-13,23H,4-5,10-11H2,1-3H3,(H,26,27)/t12-/m0/s1
InChIKeySMTRZNHBKXOYHC-LBPRGKRZSA-N
XLogP4.35
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[(1S)-1-methoxyethyl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[(1S)-1-methoxyethyl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 146868270) is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[(1S)-1-methoxyethyl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[(1S)-1-methoxyethyl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[(1S)-1-methoxyethyl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is CO[C@@H](C)c1ccc(Nc2cc(CC(=O)C3CC3)nc3c2N=C(C(F)F)C3)c(S(C)(=O)=O)c1.
What is the InChIKey of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[(1S)-1-methoxyethyl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is SMTRZNHBKXOYHC-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H25F2N3O4S/c1-12(32-2)14-6-7-16(21(8-14)33(3,30)31)27-17-9-15(10-20(29)13-4-5-13)26-18-11-19(23(24)25)28-22(17)18/h6-9,12-13,23H,4-5,10-11H2,1-3H3,(H,26,27)/t12-/m0/s1.
What are the key properties of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[(1S)-1-methoxyethyl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[(1S)-1-methoxyethyl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 477.53 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[(1S)-1-methoxyethyl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 146868270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).