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

C29H28FN7O6S — CID 164537460

IUPAC(7R)-2-[4-(2-fluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
SMILESNC(=O)c1c2c(nn1-c1ccc(Oc3ccccc3F)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2
InChIInChI=1S/C29H28FN7O6S/c30-21-5-1-3-7-24(21)43-20-11-9-19(10-12-20)36-28(29(31)38)27-26(33-36)23(13-14-32-27)34-15-17-35(18-16-34)44(41,42)25-8-4-2-6-22(25)37(39)40/h1-12,23,32H,13-18H2,(H2,31,38)/t23-/m1/s1
InChIKeyDLBCPHZWXDWEPE-HSZRJFAPSA-N
MW621.65 g/mol
LogP3.67
Rot. Bonds8

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

(7R)-2-[4-(2-fluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide (PubChem CID 164537460) has the molecular formula C29H28FN7O6S and a molecular weight of 621.65 g/mol. Its IUPAC name is (7R)-2-[4-(2-fluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7R)-2-[4-(2-fluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
PubChem CID164537460
Molecular FormulaC29H28FN7O6S
Molecular Weight621.65 g/mol
Exact Mass621.18
IUPAC Name(7R)-2-[4-(2-fluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
SMILESNC(=O)c1c2c(nn1-c1ccc(Oc3ccccc3F)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2
InChIInChI=1S/C29H28FN7O6S/c30-21-5-1-3-7-24(21)43-20-11-9-19(10-12-20)36-28(29(31)38)27-26(33-36)23(13-14-32-27)34-15-17-35(18-16-34)44(41,42)25-8-4-2-6-22(25)37(39)40/h1-12,23,32H,13-18H2,(H2,31,38)/t23-/m1/s1
InChIKeyDLBCPHZWXDWEPE-HSZRJFAPSA-N
XLogP3.67
TPSA165.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.65
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 (7R)-2-[4-(2-fluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
The IUPAC name of (7R)-2-[4-(2-fluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide (CID 164537460) is (7R)-2-[4-(2-fluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide.
What is the SMILES notation for (7R)-2-[4-(2-fluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
The canonical SMILES for (7R)-2-[4-(2-fluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide is NC(=O)c1c2c(nn1-c1ccc(Oc3ccccc3F)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2.
What is the InChIKey of (7R)-2-[4-(2-fluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
The InChIKey is DLBCPHZWXDWEPE-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H28FN7O6S/c30-21-5-1-3-7-24(21)43-20-11-9-19(10-12-20)36-28(29(31)38)27-26(33-36)23(13-14-32-27)34-15-17-35(18-16-34)44(41,42)25-8-4-2-6-22(25)37(39)40/h1-12,23,32H,13-18H2,(H2,31,38)/t23-/m1/s1.
What are the key properties of (7R)-2-[4-(2-fluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
(7R)-2-[4-(2-fluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide has a molecular weight of 621.65 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[4-(2-fluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 164537460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).