5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;ethane

C42H46Cl2F6N10O2 — CID 159255800

About 5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;ethane

5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;ethane (PubChem CID 159255800) has the molecular formula C42H46Cl2F6N10O2 and a molecular weight of 907.79 g/mol. Its IUPAC name is 5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;ethane.

Molecular Properties

• Compound Name: 5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;ethane
• PubChem CID: 159255800
• Molecular Formula: C42H46Cl2F6N10O2
• Molecular Weight: 907.79 g/mol
• Exact Mass: 906.31
• IUPAC Name: 5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;ethane
• SMILES: CC.COCCC(=O)N1CCC(F)(F)CC1CCc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.Fc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1CCC1CC(F)(F)CCN1
• InChI: InChI=1S/C22H23ClF3N5O2.C18H17ClF3N5.C2H6/c1-33-7-4-19(32)31-6-5-22(25,26)9-14(31)2-3-18-17(24)12-29-21(30-18)16-11-28-20-15(16)8-13(23)10-27-20;19-10-5-12-13(8-25-16(12)24-7-10)17-26-9-14(20)15(27-17)2-1-11-6-18(21,22)3-4-23-11;1-2/h8,10-12,14H,2-7,9H2,1H3,(H,27,28);5,7-9,11,23H,1-4,6H2,(H,24,25);1-2H3
• InChIKey: KVWNSJXXMXRZOF-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 150.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.79
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;ethane?

The IUPAC name of 5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;ethane (CID 159255800) is 5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;ethane.

What is the SMILES notation for 5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;ethane?

The canonical SMILES for 5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;ethane is CC.COCCC(=O)N1CCC(F)(F)CC1CCc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.Fc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1CCC1CC(F)(F)CCN1.

What is the InChIKey of 5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;ethane?

The InChIKey is KVWNSJXXMXRZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N5O2.C18H17ClF3N5.C2H6/c1-33-7-4-19(32)31-6-5-22(25,26)9-14(31)2-3-18-17(24)12-29-21(30-18)16-11-28-20-15(16)8-13(23)10-27-20;19-10-5-12-13(8-25-16(12)24-7-10)17-26-9-14(20)15(27-17)2-1-11-6-18(21,22)3-4-23-11;1-2/h8,10-12,14H,2-7,9H2,1H3,(H,27,28);5,7-9,11,23H,1-4,6H2,(H,24,25);1-2H3.

What are the key properties of 5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;ethane?

5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;ethane has a molecular weight of 907.79 g/mol, XLogP of 9.57, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;ethane is sourced from PubChem (CID 159255800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).