[(3S,4S,5S)-4-fluoro-5-[3-[[2-(hydroxymethyl)-6-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate

C26H28FN7O5 — CID 170118742

About [(3S,4S,5S)-4-fluoro-5-[3-[[2-(hydroxymethyl)-6-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate

[(3S,4S,5S)-4-fluoro-5-[3-[[2-(hydroxymethyl)-6-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate (PubChem CID 170118742) has the molecular formula C26H28FN7O5 and a molecular weight of 537.55 g/mol. Its IUPAC name is [(3S,4S,5S)-4-fluoro-5-[3-[[2-(hydroxymethyl)-6-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

• Compound Name: [(3S,4S,5S)-4-fluoro-5-[3-[[2-(hydroxymethyl)-6-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
• PubChem CID: 170118742
• Molecular Formula: C26H28FN7O5
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.21
• IUPAC Name: [(3S,4S,5S)-4-fluoro-5-[3-[[2-(hydroxymethyl)-6-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
• SMILES: COc1cccc(-c2cn3nc(CO)cc3c(Nc3cc([C@@H]4OC[C@H](OC(=O)NC5(C)CC5)[C@H]4F)[nH]n3)n2)c1
• InChI: InChI=1S/C26H28FN7O5/c1-26(6-7-26)30-25(36)39-20-13-38-23(22(20)27)17-10-21(32-31-17)29-24-19-9-15(12-35)33-34(19)11-18(28-24)14-4-3-5-16(8-14)37-2/h3-5,8-11,20,22-23,35H,6-7,12-13H2,1-2H3,(H,30,36)(H2,28,29,31,32)/t20-,22+,23-/m0/s1
• InChIKey: DJMPFDHVHHTRQU-WWNPGLIZSA-N
• XLogP: 3.42
• TPSA: 147.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-4-fluoro-5-[3-[[2-(hydroxymethyl)-6-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?

The IUPAC name of [(3S,4S,5S)-4-fluoro-5-[3-[[2-(hydroxymethyl)-6-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate (CID 170118742) is [(3S,4S,5S)-4-fluoro-5-[3-[[2-(hydroxymethyl)-6-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate.

What is the SMILES notation for [(3S,4S,5S)-4-fluoro-5-[3-[[2-(hydroxymethyl)-6-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?

The canonical SMILES for [(3S,4S,5S)-4-fluoro-5-[3-[[2-(hydroxymethyl)-6-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate is COc1cccc(-c2cn3nc(CO)cc3c(Nc3cc([C@@H]4OC[C@H](OC(=O)NC5(C)CC5)[C@H]4F)[nH]n3)n2)c1.

What is the InChIKey of [(3S,4S,5S)-4-fluoro-5-[3-[[2-(hydroxymethyl)-6-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?

The InChIKey is DJMPFDHVHHTRQU-WWNPGLIZSA-N. The full InChI is InChI=1S/C26H28FN7O5/c1-26(6-7-26)30-25(36)39-20-13-38-23(22(20)27)17-10-21(32-31-17)29-24-19-9-15(12-35)33-34(19)11-18(28-24)14-4-3-5-16(8-14)37-2/h3-5,8-11,20,22-23,35H,6-7,12-13H2,1-2H3,(H,30,36)(H2,28,29,31,32)/t20-,22+,23-/m0/s1.

What are the key properties of [(3S,4S,5S)-4-fluoro-5-[3-[[2-(hydroxymethyl)-6-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?

[(3S,4S,5S)-4-fluoro-5-[3-[[2-(hydroxymethyl)-6-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 537.55 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,5S)-4-fluoro-5-[3-[[2-(hydroxymethyl)-6-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 170118742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).