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

C25H23F4N5O3S — CID 147635361

IUPAC1-(2,2-difluorocyclopropyl)-2-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCc1c(-c2ccc(Nc3cc(CC(=O)C4CC4(F)F)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)cnn1C
InChIInChI=1S/C25H23F4N5O3S/c1-12-15(11-30-34(12)2)13-4-5-17(22(6-13)38(3,36)37)32-18-7-14(8-21(35)16-10-25(16,28)29)31-19-9-20(24(26)27)33-23(18)19/h4-7,11,16,24H,8-10H2,1-3H3,(H,31,32)
InChIKeyGGNNXWGRUMHWLV-UHFFFAOYSA-N
MW549.55 g/mol
LogP4.60
Rot. Bonds8

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

1-(2,2-difluorocyclopropyl)-2-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 147635361) has the molecular formula C25H23F4N5O3S and a molecular weight of 549.55 g/mol. Its IUPAC name is 1-(2,2-difluorocyclopropyl)-2-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-(2,2-difluorocyclopropyl)-2-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID147635361
Molecular FormulaC25H23F4N5O3S
Molecular Weight549.55 g/mol
Exact Mass549.15
IUPAC Name1-(2,2-difluorocyclopropyl)-2-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCc1c(-c2ccc(Nc3cc(CC(=O)C4CC4(F)F)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)cnn1C
InChIInChI=1S/C25H23F4N5O3S/c1-12-15(11-30-34(12)2)13-4-5-17(22(6-13)38(3,36)37)32-18-7-14(8-21(35)16-10-25(16,28)29)31-19-9-20(24(26)27)33-23(18)19/h4-7,11,16,24H,8-10H2,1-3H3,(H,31,32)
InChIKeyGGNNXWGRUMHWLV-UHFFFAOYSA-N
XLogP4.60
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(2,2-difluorocyclopropyl)-2-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluorocyclopropyl)-2-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-(2,2-difluorocyclopropyl)-2-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 147635361) is 1-(2,2-difluorocyclopropyl)-2-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-(2,2-difluorocyclopropyl)-2-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-(2,2-difluorocyclopropyl)-2-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is Cc1c(-c2ccc(Nc3cc(CC(=O)C4CC4(F)F)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)cnn1C.
What is the InChIKey of 1-(2,2-difluorocyclopropyl)-2-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is GGNNXWGRUMHWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5O3S/c1-12-15(11-30-34(12)2)13-4-5-17(22(6-13)38(3,36)37)32-18-7-14(8-21(35)16-10-25(16,28)29)31-19-9-20(24(26)27)33-23(18)19/h4-7,11,16,24H,8-10H2,1-3H3,(H,31,32).
What are the key properties of 1-(2,2-difluorocyclopropyl)-2-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-(2,2-difluorocyclopropyl)-2-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 549.55 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluorocyclopropyl)-2-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 147635361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).