ethane;(1-methylpyrrolidin-2-yl)methyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate

C26H39F2N9O4 — CID 178147066

About ethane;(1-methylpyrrolidin-2-yl)methyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate

ethane;(1-methylpyrrolidin-2-yl)methyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate (PubChem CID 178147066) has the molecular formula C26H39F2N9O4 and a molecular weight of 579.65 g/mol. Its IUPAC name is ethane;(1-methylpyrrolidin-2-yl)methyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: ethane;(1-methylpyrrolidin-2-yl)methyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
• PubChem CID: 178147066
• Molecular Formula: C26H39F2N9O4
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.31
• IUPAC Name: ethane;(1-methylpyrrolidin-2-yl)methyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
• SMILES: CC.CCOc1cnc(NC(=O)N(C)C2CN(c3nccc(NC(=O)OCC4CCCN4C)n3)CCC2(F)F)cn1
• InChI: InChI=1S/C24H33F2N9O4.C2H6/c1-4-38-20-13-28-19(12-29-20)31-22(36)34(3)17-14-35(11-8-24(17,25)26)21-27-9-7-18(30-21)32-23(37)39-15-16-6-5-10-33(16)2;1-2/h7,9,12-13,16-17H,4-6,8,10-11,14-15H2,1-3H3,(H,28,31,36)(H,27,30,32,37);1-2H3
• InChIKey: CZCITKJLJPRTFA-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 137.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethane;(1-methylpyrrolidin-2-yl)methyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The IUPAC name of ethane;(1-methylpyrrolidin-2-yl)methyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate (CID 178147066) is ethane;(1-methylpyrrolidin-2-yl)methyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate.

What is the SMILES notation for ethane;(1-methylpyrrolidin-2-yl)methyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The canonical SMILES for ethane;(1-methylpyrrolidin-2-yl)methyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate is CC.CCOc1cnc(NC(=O)N(C)C2CN(c3nccc(NC(=O)OCC4CCCN4C)n3)CCC2(F)F)cn1.

What is the InChIKey of ethane;(1-methylpyrrolidin-2-yl)methyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The InChIKey is CZCITKJLJPRTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N9O4.C2H6/c1-4-38-20-13-28-19(12-29-20)31-22(36)34(3)17-14-35(11-8-24(17,25)26)21-27-9-7-18(30-21)32-23(37)39-15-16-6-5-10-33(16)2;1-2/h7,9,12-13,16-17H,4-6,8,10-11,14-15H2,1-3H3,(H,28,31,36)(H,27,30,32,37);1-2H3.

What are the key properties of ethane;(1-methylpyrrolidin-2-yl)methyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

ethane;(1-methylpyrrolidin-2-yl)methyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate has a molecular weight of 579.65 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(1-methylpyrrolidin-2-yl)methyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178147066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).