[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[4-(pyridin-3-ylsulfonylamino)cyclohexyl]carbamate

C20H25ClN6O5S — CID 156563255

IUPAC[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[4-(pyridin-3-ylsulfonylamino)cyclohexyl]carbamate
SMILESO=C(NC1CCC(NS(=O)(=O)c2cccnc2)CC1)O[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C20H25ClN6O5S/c21-18-17(11-23-25-19(18)28)27-9-7-15(12-27)32-20(29)24-13-3-5-14(6-4-13)26-33(30,31)16-2-1-8-22-10-16/h1-2,8,10-11,13-15,26H,3-7,9,12H2,(H,24,29)(H,25,28)/t13?,14?,15-/m1/s1
InChIKeyNNEYYBFAFPTZLI-YMAMQOFZSA-N
MW496.98 g/mol
LogP1.41
Rot. Bonds6

About [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[4-(pyridin-3-ylsulfonylamino)cyclohexyl]carbamate

[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[4-(pyridin-3-ylsulfonylamino)cyclohexyl]carbamate (PubChem CID 156563255) has the molecular formula C20H25ClN6O5S and a molecular weight of 496.98 g/mol. Its IUPAC name is [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[4-(pyridin-3-ylsulfonylamino)cyclohexyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[4-(pyridin-3-ylsulfonylamino)cyclohexyl]carbamate
PubChem CID156563255
Molecular FormulaC20H25ClN6O5S
Molecular Weight496.98 g/mol
Exact Mass496.13
IUPAC Name[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[4-(pyridin-3-ylsulfonylamino)cyclohexyl]carbamate
SMILESO=C(NC1CCC(NS(=O)(=O)c2cccnc2)CC1)O[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C20H25ClN6O5S/c21-18-17(11-23-25-19(18)28)27-9-7-15(12-27)32-20(29)24-13-3-5-14(6-4-13)26-33(30,31)16-2-1-8-22-10-16/h1-2,8,10-11,13-15,26H,3-7,9,12H2,(H,24,29)(H,25,28)/t13?,14?,15-/m1/s1
InChIKeyNNEYYBFAFPTZLI-YMAMQOFZSA-N
XLogP1.41
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.98
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[4-(pyridin-3-ylsulfonylamino)cyclohexyl]carbamate?
The IUPAC name of [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[4-(pyridin-3-ylsulfonylamino)cyclohexyl]carbamate (CID 156563255) is [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[4-(pyridin-3-ylsulfonylamino)cyclohexyl]carbamate.
What is the SMILES notation for [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[4-(pyridin-3-ylsulfonylamino)cyclohexyl]carbamate?
The canonical SMILES for [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[4-(pyridin-3-ylsulfonylamino)cyclohexyl]carbamate is O=C(NC1CCC(NS(=O)(=O)c2cccnc2)CC1)O[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1.
What is the InChIKey of [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[4-(pyridin-3-ylsulfonylamino)cyclohexyl]carbamate?
The InChIKey is NNEYYBFAFPTZLI-YMAMQOFZSA-N. The full InChI is InChI=1S/C20H25ClN6O5S/c21-18-17(11-23-25-19(18)28)27-9-7-15(12-27)32-20(29)24-13-3-5-14(6-4-13)26-33(30,31)16-2-1-8-22-10-16/h1-2,8,10-11,13-15,26H,3-7,9,12H2,(H,24,29)(H,25,28)/t13?,14?,15-/m1/s1.
What are the key properties of [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[4-(pyridin-3-ylsulfonylamino)cyclohexyl]carbamate?
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[4-(pyridin-3-ylsulfonylamino)cyclohexyl]carbamate has a molecular weight of 496.98 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[4-(pyridin-3-ylsulfonylamino)cyclohexyl]carbamate is sourced from PubChem (CID 156563255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).