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

C76H69F8N13O9S — CID 163707275

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

3-(3,3-difluorocyclobutyl)-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]propan-1-one;4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide;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 163707275) has the molecular formula C76H69F8N13O9S and a molecular weight of 1492.52 g/mol. Its IUPAC name is 3-(3,3-difluorocyclobutyl)-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]propan-1-one;4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide;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 Name: 3-(3,3-difluorocyclobutyl)-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]propan-1-one;4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide;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: 163707275
• Molecular Formula: C76H69F8N13O9S
• Molecular Weight: 1492.52 g/mol
• Exact Mass: 1491.49
• IUPAC Name: 3-(3,3-difluorocyclobutyl)-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]propan-1-one;4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-4-methylsulfonylbutan-1-one
• SMILES: CC(CC(=O)c1cnc2c(-c3cccc(OC(C)F)c3)cn(-c3ncc(F)cn3)c2c1)CS(C)(=O)=O.CC(F)Oc1cccc(-c2cn(-c3ncc(F)cn3)c3cc(C(=O)CC(C)(C)C(N)=O)cnc23)c1.CC(F)Oc1cccc(-c2cn(-c3ncc(F)cn3)c3cc(C(=O)CCC4CC(F)(F)C4)cnc23)c1
• InChI: InChI=1S/C26H22F4N4O2.C25H23F2N5O3.C25H24F2N4O4S/c1-15(27)36-20-4-2-3-17(7-20)21-14-34(25-32-12-19(28)13-33-25)22-8-18(11-31-24(21)22)23(35)6-5-16-9-26(29,30)10-16;1-14(26)35-18-6-4-5-15(7-18)19-13-32(24-30-11-17(27)12-31-24)20-8-16(10-29-22(19)20)21(33)9-25(2,3)23(28)34;1-15(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/h2-4,7-8,11-16H,5-6,9-10H2,1H3;4-8,10-14H,9H2,1-3H3,(H2,28,34);4-6,8-13,15-16H,7,14H2,1-3H3
• InChIKey: KGDQNYHPIBELQC-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 286.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1492.52
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclobutyl)-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]propan-1-one;4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide;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 3-(3,3-difluorocyclobutyl)-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]propan-1-one;4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide;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 163707275) is 3-(3,3-difluorocyclobutyl)-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]propan-1-one;4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide;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 3-(3,3-difluorocyclobutyl)-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]propan-1-one;4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide;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 3-(3,3-difluorocyclobutyl)-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]propan-1-one;4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide;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.CC(F)Oc1cccc(-c2cn(-c3ncc(F)cn3)c3cc(C(=O)CC(C)(C)C(N)=O)cnc23)c1.CC(F)Oc1cccc(-c2cn(-c3ncc(F)cn3)c3cc(C(=O)CCC4CC(F)(F)C4)cnc23)c1.

What is the InChIKey of 3-(3,3-difluorocyclobutyl)-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]propan-1-one;4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide;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 KGDQNYHPIBELQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O2.C25H23F2N5O3.C25H24F2N4O4S/c1-15(27)36-20-4-2-3-17(7-20)21-14-34(25-32-12-19(28)13-33-25)22-8-18(11-31-24(21)22)23(35)6-5-16-9-26(29,30)10-16;1-14(26)35-18-6-4-5-15(7-18)19-13-32(24-30-11-17(27)12-31-24)20-8-16(10-29-22(19)20)21(33)9-25(2,3)23(28)34;1-15(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/h2-4,7-8,11-16H,5-6,9-10H2,1H3;4-8,10-14H,9H2,1-3H3,(H2,28,34);4-6,8-13,15-16H,7,14H2,1-3H3.

What are the key properties of 3-(3,3-difluorocyclobutyl)-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]propan-1-one;4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-4-methylsulfonylbutan-1-one?

3-(3,3-difluorocyclobutyl)-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]propan-1-one;4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide;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 1492.52 g/mol, XLogP of 15.29, 25 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-difluorocyclobutyl)-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]propan-1-one;4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide;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 163707275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).