(7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid

C30H27F3N6O7S — CID 164537632

IUPAC(7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid
SMILESO=C(O)c1c2c(nn1-c1ccc(Oc3cccc(C(F)(F)F)c3)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2
InChIInChI=1S/C30H27F3N6O7S/c31-30(32,33)19-4-3-5-22(18-19)46-21-10-8-20(9-11-21)38-28(29(40)41)27-26(35-38)24(12-13-34-27)36-14-16-37(17-15-36)47(44,45)25-7-2-1-6-23(25)39(42)43/h1-11,18,24,34H,12-17H2,(H,40,41)/t24-/m1/s1
InChIKeyNBHGNNMNMGSYAY-XMMPIXPASA-N
MW672.64 g/mol
LogP5.15
Rot. Bonds8

About (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid

(7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid (PubChem CID 164537632) has the molecular formula C30H27F3N6O7S and a molecular weight of 672.64 g/mol. Its IUPAC name is (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid
PubChem CID164537632
Molecular FormulaC30H27F3N6O7S
Molecular Weight672.64 g/mol
Exact Mass672.16
IUPAC Name(7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid
SMILESO=C(O)c1c2c(nn1-c1ccc(Oc3cccc(C(F)(F)F)c3)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2
InChIInChI=1S/C30H27F3N6O7S/c31-30(32,33)19-4-3-5-22(18-19)46-21-10-8-20(9-11-21)38-28(29(40)41)27-26(35-38)24(12-13-34-27)36-14-16-37(17-15-36)47(44,45)25-7-2-1-6-23(25)39(42)43/h1-11,18,24,34H,12-17H2,(H,40,41)/t24-/m1/s1
InChIKeyNBHGNNMNMGSYAY-XMMPIXPASA-N
XLogP5.15
TPSA160.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.64
LogP ≤ 55.15
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)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid?
The IUPAC name of (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid (CID 164537632) is (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid is O=C(O)c1c2c(nn1-c1ccc(Oc3cccc(C(F)(F)F)c3)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2.
What is the InChIKey of (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid?
The InChIKey is NBHGNNMNMGSYAY-XMMPIXPASA-N. The full InChI is InChI=1S/C30H27F3N6O7S/c31-30(32,33)19-4-3-5-22(18-19)46-21-10-8-20(9-11-21)38-28(29(40)41)27-26(35-38)24(12-13-34-27)36-14-16-37(17-15-36)47(44,45)25-7-2-1-6-23(25)39(42)43/h1-11,18,24,34H,12-17H2,(H,40,41)/t24-/m1/s1.
What are the key properties of (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid?
(7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid has a molecular weight of 672.64 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164537632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).