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

C18H21FN6O4 — CID 170071239

IUPAC[(3R,5R)-5-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamate
SMILESCn1nccc1C(=O)Nc1cc([C@H]2C[C@@H](OC(=O)NC34CC(F)(C3)C4)CO2)[nH]n1
InChIInChI=1S/C18H21FN6O4/c1-25-12(2-3-20-25)15(26)21-14-5-11(23-24-14)13-4-10(6-28-13)29-16(27)22-18-7-17(19,8-18)9-18/h2-3,5,10,13H,4,6-9H2,1H3,(H,22,27)(H2,21,23,24,26)/t10-,13-,17?,18?/m1/s1
InChIKeyNSUULSOBWJQZDB-TYVXJTISSA-N
MW404.40 g/mol
LogP1.60
Rot. Bonds5

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

[(3R,5R)-5-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 170071239) has the molecular formula C18H21FN6O4 and a molecular weight of 404.40 g/mol. Its IUPAC name is [(3R,5R)-5-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

Compound Name[(3R,5R)-5-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamate
PubChem CID170071239
Molecular FormulaC18H21FN6O4
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name[(3R,5R)-5-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamate
SMILESCn1nccc1C(=O)Nc1cc([C@H]2C[C@@H](OC(=O)NC34CC(F)(C3)C4)CO2)[nH]n1
InChIInChI=1S/C18H21FN6O4/c1-25-12(2-3-20-25)15(26)21-14-5-11(23-24-14)13-4-10(6-28-13)29-16(27)22-18-7-17(19,8-18)9-18/h2-3,5,10,13H,4,6-9H2,1H3,(H,22,27)(H2,21,23,24,26)/t10-,13-,17?,18?/m1/s1
InChIKeyNSUULSOBWJQZDB-TYVXJTISSA-N
XLogP1.60
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamate?
The IUPAC name of [(3R,5R)-5-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamate (CID 170071239) is [(3R,5R)-5-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamate.
What is the SMILES notation for [(3R,5R)-5-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamate?
The canonical SMILES for [(3R,5R)-5-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamate is Cn1nccc1C(=O)Nc1cc([C@H]2C[C@@H](OC(=O)NC34CC(F)(C3)C4)CO2)[nH]n1.
What is the InChIKey of [(3R,5R)-5-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamate?
The InChIKey is NSUULSOBWJQZDB-TYVXJTISSA-N. The full InChI is InChI=1S/C18H21FN6O4/c1-25-12(2-3-20-25)15(26)21-14-5-11(23-24-14)13-4-10(6-28-13)29-16(27)22-18-7-17(19,8-18)9-18/h2-3,5,10,13H,4,6-9H2,1H3,(H,22,27)(H2,21,23,24,26)/t10-,13-,17?,18?/m1/s1.
What are the key properties of [(3R,5R)-5-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamate?
[(3R,5R)-5-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 404.40 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 170071239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).