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

C27H28F2N4O4S2 — CID 146840151

IUPAC1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[4-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCOCCCc1csc(-c2ccc(Nc3cc(CC(=O)C4CC4)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)n1
InChIInChI=1S/C27H28F2N4O4S2/c1-37-9-3-4-17-14-38-27(31-17)16-7-8-19(24(10-16)39(2,35)36)32-20-11-18(12-23(34)15-5-6-15)30-21-13-22(26(28)29)33-25(20)21/h7-8,10-11,14-15,26H,3-6,9,12-13H2,1-2H3,(H,30,32)
InChIKeySFZCKYMVLYOSPX-UHFFFAOYSA-N
MW574.68 g/mol
LogP5.35
Rot. Bonds12

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

1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[4-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 146840151) has the molecular formula C27H28F2N4O4S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[4-(3-methoxypropyl)-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-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID146840151
Molecular FormulaC27H28F2N4O4S2
Molecular Weight574.68 g/mol
Exact Mass574.15
IUPAC Name1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[4-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCOCCCc1csc(-c2ccc(Nc3cc(CC(=O)C4CC4)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)n1
InChIInChI=1S/C27H28F2N4O4S2/c1-37-9-3-4-17-14-38-27(31-17)16-7-8-19(24(10-16)39(2,35)36)32-20-11-18(12-23(34)15-5-6-15)30-21-13-22(26(28)29)33-25(20)21/h7-8,10-11,14-15,26H,3-6,9,12-13H2,1-2H3,(H,30,32)
InChIKeySFZCKYMVLYOSPX-UHFFFAOYSA-N
XLogP5.35
TPSA110.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[4-(3-methoxypropyl)-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-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 146840151) is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[4-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is COCCCc1csc(-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-[4-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is SFZCKYMVLYOSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O4S2/c1-37-9-3-4-17-14-38-27(31-17)16-7-8-19(24(10-16)39(2,35)36)32-20-11-18(12-23(34)15-5-6-15)30-21-13-22(26(28)29)33-25(20)21/h7-8,10-11,14-15,26H,3-6,9,12-13H2,1-2H3,(H,30,32).
What are the key properties of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[4-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[4-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 574.68 g/mol, XLogP of 5.35, 12 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-[4-[4-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 146840151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).