[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate

C24H31F2N9O4 — CID 178147176

About [(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate

[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate (PubChem CID 178147176) has the molecular formula C24H31F2N9O4 and a molecular weight of 547.57 g/mol. Its IUPAC name is [(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
• PubChem CID: 178147176
• Molecular Formula: C24H31F2N9O4
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.25
• IUPAC Name: [(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
• SMILES: CCOc1cnc(NC(=O)N(C)[C@H]2CN(c3nccc(NC(=O)O[C@@H]4C[C@@H]5C[C@H]4CN5)n3)CCC2(F)F)cn1
• InChI: InChI=1S/C24H31F2N9O4/c1-3-38-20-12-29-19(11-30-20)32-22(36)34(2)17-13-35(7-5-24(17,25)26)21-27-6-4-18(31-21)33-23(37)39-16-9-15-8-14(16)10-28-15/h4,6,11-12,14-17,28H,3,5,7-10,13H2,1-2H3,(H,29,32,36)(H,27,31,33,37)/t14-,15-,16+,17-/m0/s1
• InChIKey: SYFWQVNYEWNMMN-NXOAAHMSSA-N
• XLogP: 2.34
• TPSA: 146.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The IUPAC name of [(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate (CID 178147176) is [(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate.

What is the SMILES notation for [(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The canonical SMILES for [(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate is CCOc1cnc(NC(=O)N(C)[C@H]2CN(c3nccc(NC(=O)O[C@@H]4C[C@@H]5C[C@H]4CN5)n3)CCC2(F)F)cn1.

What is the InChIKey of [(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The InChIKey is SYFWQVNYEWNMMN-NXOAAHMSSA-N. The full InChI is InChI=1S/C24H31F2N9O4/c1-3-38-20-12-29-19(11-30-20)32-22(36)34(2)17-13-35(7-5-24(17,25)26)21-27-6-4-18(31-21)33-23(37)39-16-9-15-8-14(16)10-28-15/h4,6,11-12,14-17,28H,3,5,7-10,13H2,1-2H3,(H,29,32,36)(H,27,31,33,37)/t14-,15-,16+,17-/m0/s1.

What are the key properties of [(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate has a molecular weight of 547.57 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178147176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).