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

C24H23F2N5O3S — CID 140871768

IUPAC1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCn1ccc(-c2ccc(Nc3cc(CC(=O)C4CC4)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)n1
InChIInChI=1S/C24H23F2N5O3S/c1-31-8-7-16(30-31)14-5-6-17(22(9-14)35(2,33)34)28-18-10-15(11-21(32)13-3-4-13)27-19-12-20(24(25)26)29-23(18)19/h5-10,13,24H,3-4,11-12H2,1-2H3,(H,27,28)
InChIKeyOKYBSNMPRXMLLS-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.04
Rot. Bonds8

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

1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 140871768) has the molecular formula C24H23F2N5O3S and a molecular weight of 499.54 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID140871768
Molecular FormulaC24H23F2N5O3S
Molecular Weight499.54 g/mol
Exact Mass499.15
IUPAC Name1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCn1ccc(-c2ccc(Nc3cc(CC(=O)C4CC4)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)n1
InChIInChI=1S/C24H23F2N5O3S/c1-31-8-7-16(30-31)14-5-6-17(22(9-14)35(2,33)34)28-18-10-15(11-21(32)13-3-4-13)27-19-12-20(24(25)26)29-23(18)19/h5-10,13,24H,3-4,11-12H2,1-2H3,(H,27,28)
InChIKeyOKYBSNMPRXMLLS-UHFFFAOYSA-N
XLogP4.04
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-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-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 140871768) is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is Cn1ccc(-c2ccc(Nc3cc(CC(=O)C4CC4)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)n1.
What is the InChIKey of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is OKYBSNMPRXMLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3S/c1-31-8-7-16(30-31)14-5-6-17(22(9-14)35(2,33)34)28-18-10-15(11-21(32)13-3-4-13)27-19-12-20(24(25)26)29-23(18)19/h5-10,13,24H,3-4,11-12H2,1-2H3,(H,27,28).
What are the key properties of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 499.54 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 140871768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).