1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-(N,S-dimethylsulfonimidoyl)-4-[4-(methoxymethyl)-5-methyl-1,3-thiazol-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

C27H29F2N5O3S2 — CID 147294120

IUPAC1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-(N,S-dimethylsulfonimidoyl)-4-[4-(methoxymethyl)-5-methyl-1,3-thiazol-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCN=[S@@](C)(=O)c1cc(-c2nc(COC)c(C)s2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C27H29F2N5O3S2/c1-14-22(13-37-3)34-27(38-14)16-7-8-18(24(9-16)39(4,36)30-2)32-19-10-17(11-23(35)15-5-6-15)31-20-12-21(26(28)29)33-25(19)20/h7-10,15,26H,5-6,11-13H2,1-4H3,(H,31,32)/t39-/m0/s1
InChIKeyCUTSWGKDHBNBHV-KDXMTYKHSA-N
MW573.69 g/mol
LogP5.91
Rot. Bonds10

About 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-(N,S-dimethylsulfonimidoyl)-4-[4-(methoxymethyl)-5-methyl-1,3-thiazol-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-(N,S-dimethylsulfonimidoyl)-4-[4-(methoxymethyl)-5-methyl-1,3-thiazol-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 147294120) has the molecular formula C27H29F2N5O3S2 and a molecular weight of 573.69 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-(N,S-dimethylsulfonimidoyl)-4-[4-(methoxymethyl)-5-methyl-1,3-thiazol-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-(N,S-dimethylsulfonimidoyl)-4-[4-(methoxymethyl)-5-methyl-1,3-thiazol-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID147294120
Molecular FormulaC27H29F2N5O3S2
Molecular Weight573.69 g/mol
Exact Mass573.17
IUPAC Name1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-(N,S-dimethylsulfonimidoyl)-4-[4-(methoxymethyl)-5-methyl-1,3-thiazol-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCN=[S@@](C)(=O)c1cc(-c2nc(COC)c(C)s2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C27H29F2N5O3S2/c1-14-22(13-37-3)34-27(38-14)16-7-8-18(24(9-16)39(4,36)30-2)32-19-10-17(11-23(35)15-5-6-15)31-20-12-21(26(28)29)33-25(19)20/h7-10,15,26H,5-6,11-13H2,1-4H3,(H,31,32)/t39-/m0/s1
InChIKeyCUTSWGKDHBNBHV-KDXMTYKHSA-N
XLogP5.91
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-(N,S-dimethylsulfonimidoyl)-4-[4-(methoxymethyl)-5-methyl-1,3-thiazol-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-(N,S-dimethylsulfonimidoyl)-4-[4-(methoxymethyl)-5-methyl-1,3-thiazol-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 147294120) is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-(N,S-dimethylsulfonimidoyl)-4-[4-(methoxymethyl)-5-methyl-1,3-thiazol-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-(N,S-dimethylsulfonimidoyl)-4-[4-(methoxymethyl)-5-methyl-1,3-thiazol-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-(N,S-dimethylsulfonimidoyl)-4-[4-(methoxymethyl)-5-methyl-1,3-thiazol-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is CN=[S@@](C)(=O)c1cc(-c2nc(COC)c(C)s2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2.
What is the InChIKey of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-(N,S-dimethylsulfonimidoyl)-4-[4-(methoxymethyl)-5-methyl-1,3-thiazol-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is CUTSWGKDHBNBHV-KDXMTYKHSA-N. The full InChI is InChI=1S/C27H29F2N5O3S2/c1-14-22(13-37-3)34-27(38-14)16-7-8-18(24(9-16)39(4,36)30-2)32-19-10-17(11-23(35)15-5-6-15)31-20-12-21(26(28)29)33-25(19)20/h7-10,15,26H,5-6,11-13H2,1-4H3,(H,31,32)/t39-/m0/s1.
What are the key properties of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-(N,S-dimethylsulfonimidoyl)-4-[4-(methoxymethyl)-5-methyl-1,3-thiazol-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-(N,S-dimethylsulfonimidoyl)-4-[4-(methoxymethyl)-5-methyl-1,3-thiazol-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 573.69 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-(N,S-dimethylsulfonimidoyl)-4-[4-(methoxymethyl)-5-methyl-1,3-thiazol-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 147294120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).