7-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine;2-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile

C44H45F4N9O2 — CID 126722434

About 7-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine;2-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile

7-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine;2-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile (PubChem CID 126722434) has the molecular formula C44H45F4N9O2 and a molecular weight of 807.90 g/mol. Its IUPAC name is 7-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine;2-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile.

Molecular Properties

• Compound Name: 7-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine;2-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile
• PubChem CID: 126722434
• Molecular Formula: C44H45F4N9O2
• Molecular Weight: 807.90 g/mol
• Exact Mass: 807.36
• IUPAC Name: 7-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine;2-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile
• SMILES: Cc1ccc(-c2cnc3cc[nH]c3c2CC2CCC(F)(F)CC2)cn1.Cc1noc(C)c1-c1cnc2c(-c3cnn(C(F)F)c3)cn(C(C#N)CC3CCOCC3)c2c1
• InChI: InChI=1S/C24H24F2N6O2.C20H21F2N3/c1-14-22(15(2)34-30-14)17-8-21-23(28-10-17)20(18-11-29-32(12-18)24(25)26)13-31(21)19(9-27)7-16-3-5-33-6-4-16;1-13-2-3-15(11-24-13)17-12-25-18-6-9-23-19(18)16(17)10-14-4-7-20(21,22)8-5-14/h8,10-13,16,19,24H,3-7H2,1-2H3;2-3,6,9,11-12,14,23H,4-5,7-8,10H2,1H3
• InChIKey: FWKXTKUUHHJOCK-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 136.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.90
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine;2-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile?

The IUPAC name of 7-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine;2-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile (CID 126722434) is 7-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine;2-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile.

What is the SMILES notation for 7-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine;2-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile?

The canonical SMILES for 7-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine;2-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile is Cc1ccc(-c2cnc3cc[nH]c3c2CC2CCC(F)(F)CC2)cn1.Cc1noc(C)c1-c1cnc2c(-c3cnn(C(F)F)c3)cn(C(C#N)CC3CCOCC3)c2c1.

What is the InChIKey of 7-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine;2-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile?

The InChIKey is FWKXTKUUHHJOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O2.C20H21F2N3/c1-14-22(15(2)34-30-14)17-8-21-23(28-10-17)20(18-11-29-32(12-18)24(25)26)13-31(21)19(9-27)7-16-3-5-33-6-4-16;1-13-2-3-15(11-24-13)17-12-25-18-6-9-23-19(18)16(17)10-14-4-7-20(21,22)8-5-14/h8,10-13,16,19,24H,3-7H2,1-2H3;2-3,6,9,11-12,14,23H,4-5,7-8,10H2,1H3.

What are the key properties of 7-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine;2-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile?

7-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine;2-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile has a molecular weight of 807.90 g/mol, XLogP of 10.75, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine;2-[3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-(oxan-4-yl)propanenitrile is sourced from PubChem (CID 126722434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).