[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate

C16H21ClF2N4O3 — CID 156563079

IUPAC[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate
SMILESCC(F)(F)C1CCC[C@H]1NC(=O)O[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C16H21ClF2N4O3/c1-16(18,19)10-3-2-4-11(10)21-15(25)26-9-5-6-23(8-9)12-7-20-22-14(24)13(12)17/h7,9-11H,2-6,8H2,1H3,(H,21,25)(H,22,24)/t9-,10?,11-/m1/s1
InChIKeyWWNGVYGZXLEFPT-GLYLRITDSA-N
MW390.82 g/mol
LogP2.55
Rot. Bonds4

About [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate

[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate (PubChem CID 156563079) has the molecular formula C16H21ClF2N4O3 and a molecular weight of 390.82 g/mol. Its IUPAC name is [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate
PubChem CID156563079
Molecular FormulaC16H21ClF2N4O3
Molecular Weight390.82 g/mol
Exact Mass390.13
IUPAC Name[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate
SMILESCC(F)(F)C1CCC[C@H]1NC(=O)O[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C16H21ClF2N4O3/c1-16(18,19)10-3-2-4-11(10)21-15(25)26-9-5-6-23(8-9)12-7-20-22-14(24)13(12)17/h7,9-11H,2-6,8H2,1H3,(H,21,25)(H,22,24)/t9-,10?,11-/m1/s1
InChIKeyWWNGVYGZXLEFPT-GLYLRITDSA-N
XLogP2.55
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate?
The IUPAC name of [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate (CID 156563079) is [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate.
What is the SMILES notation for [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate?
The canonical SMILES for [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate is CC(F)(F)C1CCC[C@H]1NC(=O)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-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate?
The InChIKey is WWNGVYGZXLEFPT-GLYLRITDSA-N. The full InChI is InChI=1S/C16H21ClF2N4O3/c1-16(18,19)10-3-2-4-11(10)21-15(25)26-9-5-6-23(8-9)12-7-20-22-14(24)13(12)17/h7,9-11H,2-6,8H2,1H3,(H,21,25)(H,22,24)/t9-,10?,11-/m1/s1.
What are the key properties of [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate?
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate has a molecular weight of 390.82 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate is sourced from PubChem (CID 156563079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).