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

C29H33F2N5O5S — CID 158488153

IUPAC1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
SMILESCC1(C)CN=C(c2ccc(Nc3cc(CC(=O)C4CC4)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)O1
InChIInChI=1S/C29H33F2N5O5S/c1-29(2)15-32-28(41-29)17-9-10-19(22(12-17)42(3,38)39)34-20-13-18(14-21(37)16-7-8-16)33-26-24(20)35-27(25(30)31)36(26)23-6-4-5-11-40-23/h9-10,12-13,16,23,25H,4-8,11,14-15H2,1-3H3,(H,33,34)
InChIKeyVABJXIQNHOOKOY-UHFFFAOYSA-N
MW601.68 g/mol
LogP5.29
Rot. Bonds9

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

1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone (PubChem CID 158488153) has the molecular formula C29H33F2N5O5S and a molecular weight of 601.68 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
PubChem CID158488153
Molecular FormulaC29H33F2N5O5S
Molecular Weight601.68 g/mol
Exact Mass601.22
IUPAC Name1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
SMILESCC1(C)CN=C(c2ccc(Nc3cc(CC(=O)C4CC4)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)O1
InChIInChI=1S/C29H33F2N5O5S/c1-29(2)15-32-28(41-29)17-9-10-19(22(12-17)42(3,38)39)34-20-13-18(14-21(37)16-7-8-16)33-26-24(20)35-27(25(30)31)36(26)23-6-4-5-11-40-23/h9-10,12-13,16,23,25H,4-8,11,14-15H2,1-3H3,(H,33,34)
InChIKeyVABJXIQNHOOKOY-UHFFFAOYSA-N
XLogP5.29
TPSA124.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.68
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone (CID 158488153) is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone is CC1(C)CN=C(c2ccc(Nc3cc(CC(=O)C4CC4)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)O1.
What is the InChIKey of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?
The InChIKey is VABJXIQNHOOKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O5S/c1-29(2)15-32-28(41-29)17-9-10-19(22(12-17)42(3,38)39)34-20-13-18(14-21(37)16-7-8-16)33-26-24(20)35-27(25(30)31)36(26)23-6-4-5-11-40-23/h9-10,12-13,16,23,25H,4-8,11,14-15H2,1-3H3,(H,33,34).
What are the key properties of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone has a molecular weight of 601.68 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 158488153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).