[(1S,2R,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

C21H27FN6O4 — CID 169143466

About [(1S,2R,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

[(1S,2R,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 169143466) has the molecular formula C21H27FN6O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is [(1S,2R,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

• Compound Name: [(1S,2R,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
• PubChem CID: 169143466
• Molecular Formula: C21H27FN6O4
• Molecular Weight: 446.48 g/mol
• Exact Mass: 446.21
• IUPAC Name: [(1S,2R,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
• SMILES: COCc1cc(C(=O)Nc2cc([C@@H]3CC[C@H](OC(=O)NC45CC(C4)C5)[C@@H]3F)[nH]n2)n(C)n1
• InChI: InChI=1S/C21H27FN6O4/c1-28-15(5-12(27-28)10-31-2)19(29)23-17-6-14(25-26-17)13-3-4-16(18(13)22)32-20(30)24-21-7-11(8-21)9-21/h5-6,11,13,16,18H,3-4,7-10H2,1-2H3,(H,24,30)(H2,23,25,26,29)/t11?,13-,16-,18+,21?/m0/s1
• InChIKey: IPILFLQWALRZOC-NVXYSFLQSA-N
• XLogP: 2.40
• TPSA: 123.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.48
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The IUPAC name of [(1S,2R,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (CID 169143466) is [(1S,2R,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

What is the SMILES notation for [(1S,2R,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The canonical SMILES for [(1S,2R,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is COCc1cc(C(=O)Nc2cc([C@@H]3CC[C@H](OC(=O)NC45CC(C4)C5)[C@@H]3F)[nH]n2)n(C)n1.

What is the InChIKey of [(1S,2R,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The InChIKey is IPILFLQWALRZOC-NVXYSFLQSA-N. The full InChI is InChI=1S/C21H27FN6O4/c1-28-15(5-12(27-28)10-31-2)19(29)23-17-6-14(25-26-17)13-3-4-16(18(13)22)32-20(30)24-21-7-11(8-21)9-21/h5-6,11,13,16,18H,3-4,7-10H2,1-2H3,(H,24,30)(H2,23,25,26,29)/t11?,13-,16-,18+,21?/m0/s1.

What are the key properties of [(1S,2R,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

[(1S,2R,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 446.48 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 169143466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).