[(3S,4R,5S)-4-fluoro-5-[3-[[2-(methoxymethyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate

C20H26FN7O4 — CID 169142536

About [(3S,4R,5S)-4-fluoro-5-[3-[[2-(methoxymethyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate

[(3S,4R,5S)-4-fluoro-5-[3-[[2-(methoxymethyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate (PubChem CID 169142536) has the molecular formula C20H26FN7O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is [(3S,4R,5S)-4-fluoro-5-[3-[[2-(methoxymethyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(3S,4R,5S)-4-fluoro-5-[3-[[2-(methoxymethyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
• PubChem CID: 169142536
• Molecular Formula: C20H26FN7O4
• Molecular Weight: 447.47 g/mol
• Exact Mass: 447.20
• IUPAC Name: [(3S,4R,5S)-4-fluoro-5-[3-[[2-(methoxymethyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
• SMILES: COCc1nn2ccnc(Nc3cc([C@@H]4OC[C@H](OC(=O)NC(C)C)[C@@H]4F)[nH]n3)c2c1C
• InChI: InChI=1S/C20H26FN7O4/c1-10(2)23-20(29)32-14-9-31-18(16(14)21)12-7-15(26-25-12)24-19-17-11(3)13(8-30-4)27-28(17)6-5-22-19/h5-7,10,14,16,18H,8-9H2,1-4H3,(H,23,29)(H2,22,24,25,26)/t14-,16-,18-/m0/s1
• InChIKey: LKEPFSTYGBZVCN-ZVZYQTTQSA-N
• XLogP: 2.56
• TPSA: 127.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-4-fluoro-5-[3-[[2-(methoxymethyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?

The IUPAC name of [(3S,4R,5S)-4-fluoro-5-[3-[[2-(methoxymethyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate (CID 169142536) is [(3S,4R,5S)-4-fluoro-5-[3-[[2-(methoxymethyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate.

What is the SMILES notation for [(3S,4R,5S)-4-fluoro-5-[3-[[2-(methoxymethyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?

The canonical SMILES for [(3S,4R,5S)-4-fluoro-5-[3-[[2-(methoxymethyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate is COCc1nn2ccnc(Nc3cc([C@@H]4OC[C@H](OC(=O)NC(C)C)[C@@H]4F)[nH]n3)c2c1C.

What is the InChIKey of [(3S,4R,5S)-4-fluoro-5-[3-[[2-(methoxymethyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?

The InChIKey is LKEPFSTYGBZVCN-ZVZYQTTQSA-N. The full InChI is InChI=1S/C20H26FN7O4/c1-10(2)23-20(29)32-14-9-31-18(16(14)21)12-7-15(26-25-12)24-19-17-11(3)13(8-30-4)27-28(17)6-5-22-19/h5-7,10,14,16,18H,8-9H2,1-4H3,(H,23,29)(H2,22,24,25,26)/t14-,16-,18-/m0/s1.

What are the key properties of [(3S,4R,5S)-4-fluoro-5-[3-[[2-(methoxymethyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?

[(3S,4R,5S)-4-fluoro-5-[3-[[2-(methoxymethyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate has a molecular weight of 447.47 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5S)-4-fluoro-5-[3-[[2-(methoxymethyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 169142536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).