1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-4-methylsulfonylbutan-1-one

C25H24F2N4O4S — CID 163707278

IUPAC1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-4-methylsulfonylbutan-1-one
SMILESCC(CC(=O)c1cnc2c(-c3cccc(OC(C)F)c3)cn(-c3ncc(F)cn3)c2c1)CS(C)(=O)=O
InChIInChI=1S/C25H24F2N4O4S/c1-15(14-36(3,33)34)7-23(32)18-9-22-24(28-10-18)21(13-31(22)25-29-11-19(27)12-30-25)17-5-4-6-20(8-17)35-16(2)26/h4-6,8-13,15-16H,7,14H2,1-3H3
InChIKeyOFQHQNFSEZMKRS-UHFFFAOYSA-N
MW514.55 g/mol
LogP4.57
Rot. Bonds9

About 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-4-methylsulfonylbutan-1-one

1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-4-methylsulfonylbutan-1-one (PubChem CID 163707278) has the molecular formula C25H24F2N4O4S and a molecular weight of 514.55 g/mol. Its IUPAC name is 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-4-methylsulfonylbutan-1-one
PubChem CID163707278
Molecular FormulaC25H24F2N4O4S
Molecular Weight514.55 g/mol
Exact Mass514.15
IUPAC Name1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-4-methylsulfonylbutan-1-one
SMILESCC(CC(=O)c1cnc2c(-c3cccc(OC(C)F)c3)cn(-c3ncc(F)cn3)c2c1)CS(C)(=O)=O
InChIInChI=1S/C25H24F2N4O4S/c1-15(14-36(3,33)34)7-23(32)18-9-22-24(28-10-18)21(13-31(22)25-29-11-19(27)12-30-25)17-5-4-6-20(8-17)35-16(2)26/h4-6,8-13,15-16H,7,14H2,1-3H3
InChIKeyOFQHQNFSEZMKRS-UHFFFAOYSA-N
XLogP4.57
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

US11787810, Example 8
CID 162358859
US11787810, Example 3
CID 162358980
US11787810, Example 23
CID 162359108
US11787810, Example 4
CID 162359168
US11787810, Example 81
CID 162359241
US11787810, Example 16
CID 162359344
US11787810, Example 17
CID 162359355
US11787810, Example 22
CID 162359404
US11787810, Example 19
CID 162358877
US11787810, Example 18
CID 162359061
US11787810, Example 21
CID 162359082
[1-[5-(5-Ethoxy-2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfonylindol-6-yl]-morpholin-4-ylmethanone
CID 118666189

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-4-methylsulfonylbutan-1-one (CID 163707278) is 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-4-methylsulfonylbutan-1-one is CC(CC(=O)c1cnc2c(-c3cccc(OC(C)F)c3)cn(-c3ncc(F)cn3)c2c1)CS(C)(=O)=O.
What is the InChIKey of 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-4-methylsulfonylbutan-1-one?
The InChIKey is OFQHQNFSEZMKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O4S/c1-15(14-36(3,33)34)7-23(32)18-9-22-24(28-10-18)21(13-31(22)25-29-11-19(27)12-30-25)17-5-4-6-20(8-17)35-16(2)26/h4-6,8-13,15-16H,7,14H2,1-3H3.
What are the key properties of 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-4-methylsulfonylbutan-1-one?
1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-4-methylsulfonylbutan-1-one has a molecular weight of 514.55 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 163707278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).