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

C25H24F2N4O3S2 — CID 148527510

IUPAC1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCc1nc(-c2ccc(Nc3cc(CC(=O)C4CC4)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)sc1C
InChIInChI=1S/C25H24F2N4O3S2/c1-12-13(2)35-25(28-12)15-6-7-17(22(8-15)36(3,33)34)30-18-9-16(10-21(32)14-4-5-14)29-19-11-20(24(26)27)31-23(18)19/h6-9,14,24H,4-5,10-11H2,1-3H3,(H,29,30)
InChIKeyMPPZEOQZPCTOKW-UHFFFAOYSA-N
MW530.62 g/mol
LogP5.38
Rot. Bonds8

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

1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 148527510) has the molecular formula C25H24F2N4O3S2 and a molecular weight of 530.62 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID148527510
Molecular FormulaC25H24F2N4O3S2
Molecular Weight530.62 g/mol
Exact Mass530.13
IUPAC Name1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCc1nc(-c2ccc(Nc3cc(CC(=O)C4CC4)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)sc1C
InChIInChI=1S/C25H24F2N4O3S2/c1-12-13(2)35-25(28-12)15-6-7-17(22(8-15)36(3,33)34)30-18-9-16(10-21(32)14-4-5-14)29-19-11-20(24(26)27)31-23(18)19/h6-9,14,24H,4-5,10-11H2,1-3H3,(H,29,30)
InChIKeyMPPZEOQZPCTOKW-UHFFFAOYSA-N
XLogP5.38
TPSA101.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 148527510) is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-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-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is Cc1nc(-c2ccc(Nc3cc(CC(=O)C4CC4)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)sc1C.
What is the InChIKey of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is MPPZEOQZPCTOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3S2/c1-12-13(2)35-25(28-12)15-6-7-17(22(8-15)36(3,33)34)30-18-9-16(10-21(32)14-4-5-14)29-19-11-20(24(26)27)31-23(18)19/h6-9,14,24H,4-5,10-11H2,1-3H3,(H,29,30).
What are the key properties of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 530.62 g/mol, XLogP of 5.38, 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-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 148527510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).