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

C30H28F3N7O7S — CID 164537613

IUPAC(7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
SMILESNC(=O)c1c2c(nn1-c1ccc(Oc3cccc(OC(F)(F)F)c3)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2
InChIInChI=1S/C30H28F3N7O7S/c31-30(32,33)47-22-5-3-4-21(18-22)46-20-10-8-19(9-11-20)39-28(29(34)41)27-26(36-39)24(12-13-35-27)37-14-16-38(17-15-37)48(44,45)25-7-2-1-6-23(25)40(42)43/h1-11,18,24,35H,12-17H2,(H2,34,41)/t24-/m1/s1
InChIKeyMRYPLFWAYHBLCO-XMMPIXPASA-N
MW687.66 g/mol
LogP4.43
Rot. Bonds9

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

(7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide (PubChem CID 164537613) has the molecular formula C30H28F3N7O7S and a molecular weight of 687.66 g/mol. Its IUPAC name is (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
PubChem CID164537613
Molecular FormulaC30H28F3N7O7S
Molecular Weight687.66 g/mol
Exact Mass687.17
IUPAC Name(7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
SMILESNC(=O)c1c2c(nn1-c1ccc(Oc3cccc(OC(F)(F)F)c3)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2
InChIInChI=1S/C30H28F3N7O7S/c31-30(32,33)47-22-5-3-4-21(18-22)46-20-10-8-19(9-11-20)39-28(29(34)41)27-26(36-39)24(12-13-35-27)37-14-16-38(17-15-37)48(44,45)25-7-2-1-6-23(25)40(42)43/h1-11,18,24,35H,12-17H2,(H2,34,41)/t24-/m1/s1
InChIKeyMRYPLFWAYHBLCO-XMMPIXPASA-N
XLogP4.43
TPSA175.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.66
LogP ≤ 54.43
H-Bond Donors ≤ 52
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 (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
The IUPAC name of (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide (CID 164537613) is (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide.
What is the SMILES notation for (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
The canonical SMILES for (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide is NC(=O)c1c2c(nn1-c1ccc(Oc3cccc(OC(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-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
The InChIKey is MRYPLFWAYHBLCO-XMMPIXPASA-N. The full InChI is InChI=1S/C30H28F3N7O7S/c31-30(32,33)47-22-5-3-4-21(18-22)46-20-10-8-19(9-11-20)39-28(29(34)41)27-26(36-39)24(12-13-35-27)37-14-16-38(17-15-37)48(44,45)25-7-2-1-6-23(25)40(42)43/h1-11,18,24,35H,12-17H2,(H2,34,41)/t24-/m1/s1.
What are the key properties of (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
(7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide has a molecular weight of 687.66 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 164537613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).