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

C29H26F2N6O7S — CID 164537761

IUPAC(7R)-2-[4-(2,5-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid
SMILESO=C(O)c1c2c(nn1-c1ccc(Oc3cc(F)ccc3F)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2
InChIInChI=1S/C29H26F2N6O7S/c30-18-5-10-21(31)24(17-18)44-20-8-6-19(7-9-20)36-28(29(38)39)27-26(33-36)23(11-12-32-27)34-13-15-35(16-14-34)45(42,43)25-4-2-1-3-22(25)37(40)41/h1-10,17,23,32H,11-16H2,(H,38,39)/t23-/m1/s1
InChIKeyYEHHCRMMLIHULZ-HSZRJFAPSA-N
MW640.63 g/mol
LogP4.41
Rot. Bonds8

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

(7R)-2-[4-(2,5-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid (PubChem CID 164537761) has the molecular formula C29H26F2N6O7S and a molecular weight of 640.63 g/mol. Its IUPAC name is (7R)-2-[4-(2,5-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(7R)-2-[4-(2,5-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid
PubChem CID164537761
Molecular FormulaC29H26F2N6O7S
Molecular Weight640.63 g/mol
Exact Mass640.16
IUPAC Name(7R)-2-[4-(2,5-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid
SMILESO=C(O)c1c2c(nn1-c1ccc(Oc3cc(F)ccc3F)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2
InChIInChI=1S/C29H26F2N6O7S/c30-18-5-10-21(31)24(17-18)44-20-8-6-19(7-9-20)36-28(29(38)39)27-26(33-36)23(11-12-32-27)34-13-15-35(16-14-34)45(42,43)25-4-2-1-3-22(25)37(40)41/h1-10,17,23,32H,11-16H2,(H,38,39)/t23-/m1/s1
InChIKeyYEHHCRMMLIHULZ-HSZRJFAPSA-N
XLogP4.41
TPSA160.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.63
LogP ≤ 54.41
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-(2,5-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid?
The IUPAC name of (7R)-2-[4-(2,5-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid (CID 164537761) is (7R)-2-[4-(2,5-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for (7R)-2-[4-(2,5-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for (7R)-2-[4-(2,5-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid is O=C(O)c1c2c(nn1-c1ccc(Oc3cc(F)ccc3F)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2.
What is the InChIKey of (7R)-2-[4-(2,5-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid?
The InChIKey is YEHHCRMMLIHULZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H26F2N6O7S/c30-18-5-10-21(31)24(17-18)44-20-8-6-19(7-9-20)36-28(29(38)39)27-26(33-36)23(11-12-32-27)34-13-15-35(16-14-34)45(42,43)25-4-2-1-3-22(25)37(40)41/h1-10,17,23,32H,11-16H2,(H,38,39)/t23-/m1/s1.
What are the key properties of (7R)-2-[4-(2,5-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid?
(7R)-2-[4-(2,5-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid has a molecular weight of 640.63 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[4-(2,5-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164537761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).