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

C25H24F2N4O2S — CID 153056630

IUPAC1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCOc1cc(-c2nc(C)c(C)s2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C25H24F2N4O2S/c1-12-13(2)34-25(28-12)15-6-7-17(22(8-15)33-3)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)
InChIKeyVIPUQQKYJQAJPE-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.99
Rot. Bonds8

About 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-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-methoxyanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 153056630) has the molecular formula C25H24F2N4O2S and a molecular weight of 482.56 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-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-methoxyanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID153056630
Molecular FormulaC25H24F2N4O2S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCOc1cc(-c2nc(C)c(C)s2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C25H24F2N4O2S/c1-12-13(2)34-25(28-12)15-6-7-17(22(8-15)33-3)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)
InChIKeyVIPUQQKYJQAJPE-UHFFFAOYSA-N
XLogP5.99
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methoxyanilino]-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-methoxyanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 153056630) is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-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-methoxyanilino]-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-methoxyanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is COc1cc(-c2nc(C)c(C)s2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2.
What is the InChIKey of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is VIPUQQKYJQAJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O2S/c1-12-13(2)34-25(28-12)15-6-7-17(22(8-15)33-3)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-methoxyanilino]-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-methoxyanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 482.56 g/mol, XLogP of 5.99, 8 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-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 153056630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).