[(3R)-1-(5-methoxy-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(4,4-difluorocyclohexyl)carbamate

C16H22F2N4O4 — CID 156563152

IUPAC[(3R)-1-(5-methoxy-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(4,4-difluorocyclohexyl)carbamate
SMILESCOc1c(N2CC[C@@H](OC(=O)NC3CCC(F)(F)CC3)C2)cn[nH]c1=O
InChIInChI=1S/C16H22F2N4O4/c1-25-13-12(8-19-21-14(13)23)22-7-4-11(9-22)26-15(24)20-10-2-5-16(17,18)6-3-10/h8,10-11H,2-7,9H2,1H3,(H,20,24)(H,21,23)/t11-/m1/s1
InChIKeyMRJJNUNWDOZUFN-LLVKDONJSA-N
MW372.37 g/mol
LogP1.66
Rot. Bonds4

About [(3R)-1-(5-methoxy-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(4,4-difluorocyclohexyl)carbamate

[(3R)-1-(5-methoxy-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(4,4-difluorocyclohexyl)carbamate (PubChem CID 156563152) has the molecular formula C16H22F2N4O4 and a molecular weight of 372.37 g/mol. Its IUPAC name is [(3R)-1-(5-methoxy-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(4,4-difluorocyclohexyl)carbamate.

Molecular Properties

Compound Name[(3R)-1-(5-methoxy-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(4,4-difluorocyclohexyl)carbamate
PubChem CID156563152
Molecular FormulaC16H22F2N4O4
Molecular Weight372.37 g/mol
Exact Mass372.16
IUPAC Name[(3R)-1-(5-methoxy-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(4,4-difluorocyclohexyl)carbamate
SMILESCOc1c(N2CC[C@@H](OC(=O)NC3CCC(F)(F)CC3)C2)cn[nH]c1=O
InChIInChI=1S/C16H22F2N4O4/c1-25-13-12(8-19-21-14(13)23)22-7-4-11(9-22)26-15(24)20-10-2-5-16(17,18)6-3-10/h8,10-11H,2-7,9H2,1H3,(H,20,24)(H,21,23)/t11-/m1/s1
InChIKeyMRJJNUNWDOZUFN-LLVKDONJSA-N
XLogP1.66
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(5-methoxy-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(4,4-difluorocyclohexyl)carbamate?
The IUPAC name of [(3R)-1-(5-methoxy-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(4,4-difluorocyclohexyl)carbamate (CID 156563152) is [(3R)-1-(5-methoxy-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(4,4-difluorocyclohexyl)carbamate.
What is the SMILES notation for [(3R)-1-(5-methoxy-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(4,4-difluorocyclohexyl)carbamate?
The canonical SMILES for [(3R)-1-(5-methoxy-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(4,4-difluorocyclohexyl)carbamate is COc1c(N2CC[C@@H](OC(=O)NC3CCC(F)(F)CC3)C2)cn[nH]c1=O.
What is the InChIKey of [(3R)-1-(5-methoxy-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(4,4-difluorocyclohexyl)carbamate?
The InChIKey is MRJJNUNWDOZUFN-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22F2N4O4/c1-25-13-12(8-19-21-14(13)23)22-7-4-11(9-22)26-15(24)20-10-2-5-16(17,18)6-3-10/h8,10-11H,2-7,9H2,1H3,(H,20,24)(H,21,23)/t11-/m1/s1.
What are the key properties of [(3R)-1-(5-methoxy-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(4,4-difluorocyclohexyl)carbamate?
[(3R)-1-(5-methoxy-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(4,4-difluorocyclohexyl)carbamate has a molecular weight of 372.37 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(5-methoxy-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(4,4-difluorocyclohexyl)carbamate is sourced from PubChem (CID 156563152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).