[(3R,5R)-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamate

C21H26F3N7O4 — CID 164880067

IUPAC[(3R,5R)-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamate
SMILESCOCc1cc2c(Nc3cc([C@H]4C[C@@H](OC(=O)NC(C)(C)CC(F)(F)F)CO4)[nH]n3)nccn2n1
InChIInChI=1S/C21H26F3N7O4/c1-20(2,11-21(22,23)24)27-19(32)35-13-7-16(34-10-13)14-8-17(29-28-14)26-18-15-6-12(9-33-3)30-31(15)5-4-25-18/h4-6,8,13,16H,7,9-11H2,1-3H3,(H,27,32)(H2,25,26,28,29)/t13-,16-/m1/s1
InChIKeyZKVILCDFSNGIRZ-CZUORRHYSA-N
MW497.48 g/mol
LogP3.63
Rot. Bonds8

About [(3R,5R)-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamate

[(3R,5R)-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamate (PubChem CID 164880067) has the molecular formula C21H26F3N7O4 and a molecular weight of 497.48 g/mol. Its IUPAC name is [(3R,5R)-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamate.

Molecular Properties

Compound Name[(3R,5R)-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamate
PubChem CID164880067
Molecular FormulaC21H26F3N7O4
Molecular Weight497.48 g/mol
Exact Mass497.20
IUPAC Name[(3R,5R)-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamate
SMILESCOCc1cc2c(Nc3cc([C@H]4C[C@@H](OC(=O)NC(C)(C)CC(F)(F)F)CO4)[nH]n3)nccn2n1
InChIInChI=1S/C21H26F3N7O4/c1-20(2,11-21(22,23)24)27-19(32)35-13-7-16(34-10-13)14-8-17(29-28-14)26-18-15-6-12(9-33-3)30-31(15)5-4-25-18/h4-6,8,13,16H,7,9-11H2,1-3H3,(H,27,32)(H2,25,26,28,29)/t13-,16-/m1/s1
InChIKeyZKVILCDFSNGIRZ-CZUORRHYSA-N
XLogP3.63
TPSA127.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3R,5R)-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamate?
The IUPAC name of [(3R,5R)-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamate (CID 164880067) is [(3R,5R)-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamate.
What is the SMILES notation for [(3R,5R)-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamate?
The canonical SMILES for [(3R,5R)-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamate is COCc1cc2c(Nc3cc([C@H]4C[C@@H](OC(=O)NC(C)(C)CC(F)(F)F)CO4)[nH]n3)nccn2n1.
What is the InChIKey of [(3R,5R)-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamate?
The InChIKey is ZKVILCDFSNGIRZ-CZUORRHYSA-N. The full InChI is InChI=1S/C21H26F3N7O4/c1-20(2,11-21(22,23)24)27-19(32)35-13-7-16(34-10-13)14-8-17(29-28-14)26-18-15-6-12(9-33-3)30-31(15)5-4-25-18/h4-6,8,13,16H,7,9-11H2,1-3H3,(H,27,32)(H2,25,26,28,29)/t13-,16-/m1/s1.
What are the key properties of [(3R,5R)-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamate?
[(3R,5R)-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamate has a molecular weight of 497.48 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(4,4,4-trifluoro-2-methylbutan-2-yl)carbamate is sourced from PubChem (CID 164880067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).