[(1S,2S,3S)-3-[3-[[6-(difluoromethyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate

C21H26F3N7O3 — CID 169143086

About [(1S,2S,3S)-3-[3-[[6-(difluoromethyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate

[(1S,2S,3S)-3-[3-[[6-(difluoromethyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate (PubChem CID 169143086) has the molecular formula C21H26F3N7O3 and a molecular weight of 481.48 g/mol. Its IUPAC name is [(1S,2S,3S)-3-[3-[[6-(difluoromethyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(1S,2S,3S)-3-[3-[[6-(difluoromethyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate
• PubChem CID: 169143086
• Molecular Formula: C21H26F3N7O3
• Molecular Weight: 481.48 g/mol
• Exact Mass: 481.20
• IUPAC Name: [(1S,2S,3S)-3-[3-[[6-(difluoromethyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate
• SMILES: COCc1cc2c(Nc3cc([C@@H]4CC[C@H](OC(=O)NC(C)C)[C@H]4F)[nH]n3)nc(C(F)F)cn2n1
• InChI: InChI=1S/C21H26F3N7O3/c1-10(2)25-21(32)34-16-5-4-12(18(16)22)13-7-17(29-28-13)27-20-15-6-11(9-33-3)30-31(15)8-14(26-20)19(23)24/h6-8,10,12,16,18-19H,4-5,9H2,1-3H3,(H,25,32)(H2,26,27,28,29)/t12-,16-,18-/m0/s1
• InChIKey: WLARCKBCZQLHNG-IWEFOYFVSA-N
• XLogP: 4.00
• TPSA: 118.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.48
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S)-3-[3-[[6-(difluoromethyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate?

The IUPAC name of [(1S,2S,3S)-3-[3-[[6-(difluoromethyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate (CID 169143086) is [(1S,2S,3S)-3-[3-[[6-(difluoromethyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate.

What is the SMILES notation for [(1S,2S,3S)-3-[3-[[6-(difluoromethyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate?

The canonical SMILES for [(1S,2S,3S)-3-[3-[[6-(difluoromethyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate is COCc1cc2c(Nc3cc([C@@H]4CC[C@H](OC(=O)NC(C)C)[C@H]4F)[nH]n3)nc(C(F)F)cn2n1.

What is the InChIKey of [(1S,2S,3S)-3-[3-[[6-(difluoromethyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate?

The InChIKey is WLARCKBCZQLHNG-IWEFOYFVSA-N. The full InChI is InChI=1S/C21H26F3N7O3/c1-10(2)25-21(32)34-16-5-4-12(18(16)22)13-7-17(29-28-13)27-20-15-6-11(9-33-3)30-31(15)8-14(26-20)19(23)24/h6-8,10,12,16,18-19H,4-5,9H2,1-3H3,(H,25,32)(H2,26,27,28,29)/t12-,16-,18-/m0/s1.

What are the key properties of [(1S,2S,3S)-3-[3-[[6-(difluoromethyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate?

[(1S,2S,3S)-3-[3-[[6-(difluoromethyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 481.48 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S)-3-[3-[[6-(difluoromethyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 169143086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).