ethyl (7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate

C31H30F2N6O7S — CID 164537419

IUPACethyl (7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c2c(nn1-c1ccc(Oc3ccc(F)cc3F)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2
InChIInChI=1S/C31H30F2N6O7S/c1-2-45-31(40)30-29-28(35-38(30)21-8-10-22(11-9-21)46-26-12-7-20(32)19-23(26)33)25(13-14-34-29)36-15-17-37(18-16-36)47(43,44)27-6-4-3-5-24(27)39(41)42/h3-12,19,25,34H,2,13-18H2,1H3/t25-/m1/s1
InChIKeyNNHKFTKRWDLLBS-RUZDIDTESA-N
MW668.68 g/mol
LogP4.89
Rot. Bonds9

About ethyl (7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate

ethyl (7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate (PubChem CID 164537419) has the molecular formula C31H30F2N6O7S and a molecular weight of 668.68 g/mol. Its IUPAC name is ethyl (7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
PubChem CID164537419
Molecular FormulaC31H30F2N6O7S
Molecular Weight668.68 g/mol
Exact Mass668.19
IUPAC Nameethyl (7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c2c(nn1-c1ccc(Oc3ccc(F)cc3F)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2
InChIInChI=1S/C31H30F2N6O7S/c1-2-45-31(40)30-29-28(35-38(30)21-8-10-22(11-9-21)46-26-12-7-20(32)19-23(26)33)25(13-14-34-29)36-15-17-37(18-16-36)47(43,44)27-6-4-3-5-24(27)39(41)42/h3-12,19,25,34H,2,13-18H2,1H3/t25-/m1/s1
InChIKeyNNHKFTKRWDLLBS-RUZDIDTESA-N
XLogP4.89
TPSA149.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.68
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl (7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate (CID 164537419) is ethyl (7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl (7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl (7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate is CCOC(=O)c1c2c(nn1-c1ccc(Oc3ccc(F)cc3F)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2.
What is the InChIKey of ethyl (7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?
The InChIKey is NNHKFTKRWDLLBS-RUZDIDTESA-N. The full InChI is InChI=1S/C31H30F2N6O7S/c1-2-45-31(40)30-29-28(35-38(30)21-8-10-22(11-9-21)46-26-12-7-20(32)19-23(26)33)25(13-14-34-29)36-15-17-37(18-16-36)47(43,44)27-6-4-3-5-24(27)39(41)42/h3-12,19,25,34H,2,13-18H2,1H3/t25-/m1/s1.
What are the key properties of ethyl (7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?
ethyl (7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate has a molecular weight of 668.68 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 164537419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).