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

C29H27F2N7O6S — CID 164537529

IUPAC(7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
SMILESNC(=O)c1c2c(nn1-c1ccc(Oc3ccc(F)cc3F)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2
InChIInChI=1S/C29H27F2N7O6S/c30-18-5-10-24(21(31)17-18)44-20-8-6-19(7-9-20)37-28(29(32)39)27-26(34-37)23(11-12-33-27)35-13-15-36(16-14-35)45(42,43)25-4-2-1-3-22(25)38(40)41/h1-10,17,23,33H,11-16H2,(H2,32,39)/t23-/m1/s1
InChIKeyLWJIONRAJPZCKP-HSZRJFAPSA-N
MW639.64 g/mol
LogP3.81
Rot. Bonds8

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

(7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide (PubChem CID 164537529) has the molecular formula C29H27F2N7O6S and a molecular weight of 639.64 g/mol. Its IUPAC name is (7R)-2-[4-(2,4-difluorophenoxy)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-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
PubChem CID164537529
Molecular FormulaC29H27F2N7O6S
Molecular Weight639.64 g/mol
Exact Mass639.17
IUPAC Name(7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
SMILESNC(=O)c1c2c(nn1-c1ccc(Oc3ccc(F)cc3F)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2
InChIInChI=1S/C29H27F2N7O6S/c30-18-5-10-24(21(31)17-18)44-20-8-6-19(7-9-20)37-28(29(32)39)27-26(34-37)23(11-12-33-27)35-13-15-36(16-14-35)45(42,43)25-4-2-1-3-22(25)38(40)41/h1-10,17,23,33H,11-16H2,(H2,32,39)/t23-/m1/s1
InChIKeyLWJIONRAJPZCKP-HSZRJFAPSA-N
XLogP3.81
TPSA165.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.64
LogP ≤ 53.81
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-(2,4-difluorophenoxy)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-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide (CID 164537529) is (7R)-2-[4-(2,4-difluorophenoxy)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-(2,4-difluorophenoxy)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-(2,4-difluorophenoxy)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(Oc3ccc(F)cc3F)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2.
What is the InChIKey of (7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
The InChIKey is LWJIONRAJPZCKP-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H27F2N7O6S/c30-18-5-10-24(21(31)17-18)44-20-8-6-19(7-9-20)37-28(29(32)39)27-26(34-37)23(11-12-33-27)35-13-15-36(16-14-35)45(42,43)25-4-2-1-3-22(25)38(40)41/h1-10,17,23,33H,11-16H2,(H2,32,39)/t23-/m1/s1.
What are the key properties of (7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
(7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide has a molecular weight of 639.64 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[4-(2,4-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 164537529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).