6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfonamide

C20H17BrF2N6O5S — CID 175989453

IUPAC6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(-c4cnccn4)c(Br)ccc23)nc(OC)c1OCC(F)F
InChIInChI=1S/C20H17BrF2N6O5S/c1-32-18-17(34-9-14(22)23)19(33-2)28-20(27-18)29-35(30,31)13-8-26-16-10(13)3-4-11(21)15(16)12-7-24-5-6-25-12/h3-8,14,26H,9H2,1-2H3,(H,27,28,29)
InChIKeyQHGAUFJGVCKQLZ-UHFFFAOYSA-N
MW571.36 g/mol
LogP3.64
Rot. Bonds9

About 6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfonamide

6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfonamide (PubChem CID 175989453) has the molecular formula C20H17BrF2N6O5S and a molecular weight of 571.36 g/mol. Its IUPAC name is 6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfonamide
PubChem CID175989453
Molecular FormulaC20H17BrF2N6O5S
Molecular Weight571.36 g/mol
Exact Mass570.01
IUPAC Name6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(-c4cnccn4)c(Br)ccc23)nc(OC)c1OCC(F)F
InChIInChI=1S/C20H17BrF2N6O5S/c1-32-18-17(34-9-14(22)23)19(33-2)28-20(27-18)29-35(30,31)13-8-26-16-10(13)3-4-11(21)15(16)12-7-24-5-6-25-12/h3-8,14,26H,9H2,1-2H3,(H,27,28,29)
InChIKeyQHGAUFJGVCKQLZ-UHFFFAOYSA-N
XLogP3.64
TPSA141.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.36
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-7-pyrazin-2-yl-1H-indole-3-sulfonamide
CID 175989434
N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfonamide
CID 175989421
N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfonamide
CID 175989472
6-chloro-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(5-methylpyrazol-1-yl)-1H-indole-3-sulfonamide
CID 175981651
6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
CID 164907896
6-bromo-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 164907955
6-bromo-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfinamide;ethane
CID 170742516
6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 169225639
6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
CID 164908180
6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-methylsulfanyl-1H-indole-3-sulfonamide
CID 164907898
6-chloro-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfinamide
CID 170742562
N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-6,8-dihydro-1H-furo[3,4-g]indole-3-sulfonamide
CID 164908427

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfonamide?
The IUPAC name of 6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfonamide (CID 175989453) is 6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfonamide?
The canonical SMILES for 6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3c(-c4cnccn4)c(Br)ccc23)nc(OC)c1OCC(F)F.
What is the InChIKey of 6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfonamide?
The InChIKey is QHGAUFJGVCKQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF2N6O5S/c1-32-18-17(34-9-14(22)23)19(33-2)28-20(27-18)29-35(30,31)13-8-26-16-10(13)3-4-11(21)15(16)12-7-24-5-6-25-12/h3-8,14,26H,9H2,1-2H3,(H,27,28,29).
What are the key properties of 6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfonamide?
6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfonamide has a molecular weight of 571.36 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfonamide is sourced from PubChem (CID 175989453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).