[(2R)-1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-chlorophenoxy)-1-oxopropan-2-yl]carbamic acid

C24H24ClF2N5O5 — CID 118862671

IUPAC[(2R)-1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-chlorophenoxy)-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)N[C@H](COc1cccc(Cl)c1)C(=O)N1CCC2=NN(CC(F)F)C(=O)[C@]2(Cc2ccccn2)C1
InChIInChI=1S/C24H24ClF2N5O5/c25-15-4-3-6-17(10-15)37-13-18(29-23(35)36)21(33)31-9-7-19-24(14-31,11-16-5-1-2-8-28-16)22(34)32(30-19)12-20(26)27/h1-6,8,10,18,20,29H,7,9,11-14H2,(H,35,36)/t18-,24-/m1/s1
InChIKeyJEHKQEMCLSMRPG-HOYKHHGWSA-N
MW535.94 g/mol
LogP2.67
Rot. Bonds9

About [(2R)-1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-chlorophenoxy)-1-oxopropan-2-yl]carbamic acid

[(2R)-1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-chlorophenoxy)-1-oxopropan-2-yl]carbamic acid (PubChem CID 118862671) has the molecular formula C24H24ClF2N5O5 and a molecular weight of 535.94 g/mol. Its IUPAC name is [(2R)-1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-chlorophenoxy)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-chlorophenoxy)-1-oxopropan-2-yl]carbamic acid
PubChem CID118862671
Molecular FormulaC24H24ClF2N5O5
Molecular Weight535.94 g/mol
Exact Mass535.14
IUPAC Name[(2R)-1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-chlorophenoxy)-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)N[C@H](COc1cccc(Cl)c1)C(=O)N1CCC2=NN(CC(F)F)C(=O)[C@]2(Cc2ccccn2)C1
InChIInChI=1S/C24H24ClF2N5O5/c25-15-4-3-6-17(10-15)37-13-18(29-23(35)36)21(33)31-9-7-19-24(14-31,11-16-5-1-2-8-28-16)22(34)32(30-19)12-20(26)27/h1-6,8,10,18,20,29H,7,9,11-14H2,(H,35,36)/t18-,24-/m1/s1
InChIKeyJEHKQEMCLSMRPG-HOYKHHGWSA-N
XLogP2.67
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.94
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-chlorophenoxy)-1-oxopropan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-chlorophenoxy)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-chlorophenoxy)-1-oxopropan-2-yl]carbamic acid (CID 118862671) is [(2R)-1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-chlorophenoxy)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-chlorophenoxy)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-chlorophenoxy)-1-oxopropan-2-yl]carbamic acid is O=C(O)N[C@H](COc1cccc(Cl)c1)C(=O)N1CCC2=NN(CC(F)F)C(=O)[C@]2(Cc2ccccn2)C1.
What is the InChIKey of [(2R)-1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-chlorophenoxy)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is JEHKQEMCLSMRPG-HOYKHHGWSA-N. The full InChI is InChI=1S/C24H24ClF2N5O5/c25-15-4-3-6-17(10-15)37-13-18(29-23(35)36)21(33)31-9-7-19-24(14-31,11-16-5-1-2-8-28-16)22(34)32(30-19)12-20(26)27/h1-6,8,10,18,20,29H,7,9,11-14H2,(H,35,36)/t18-,24-/m1/s1.
What are the key properties of [(2R)-1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-chlorophenoxy)-1-oxopropan-2-yl]carbamic acid?
[(2R)-1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-chlorophenoxy)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 535.94 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-chlorophenoxy)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 118862671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).