6-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide

C26H31N5O6S — CID 118394117

IUPAC6-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)c4cnc(OC5CCOCC5)c(C5CC5)c4)C[C@@H]3C2)nc1
InChIInChI=1S/C26H31N5O6S/c27-38(34,35)21-3-4-23(28-11-21)26(33)31-14-18-12-30(13-19(18)15-31)25(32)17-9-22(16-1-2-16)24(29-10-17)37-20-5-7-36-8-6-20/h3-4,9-11,16,18-20H,1-2,5-8,12-15H2,(H2,27,34,35)/t18-,19-/m1/s1
InChIKeyIFXXYODLELYUIJ-RTBURBONSA-N
MW541.63 g/mol
LogP1.40
Rot. Bonds6

About 6-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide

6-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide (PubChem CID 118394117) has the molecular formula C26H31N5O6S and a molecular weight of 541.63 g/mol. Its IUPAC name is 6-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide
PubChem CID118394117
Molecular FormulaC26H31N5O6S
Molecular Weight541.63 g/mol
Exact Mass541.20
IUPAC Name6-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)c4cnc(OC5CCOCC5)c(C5CC5)c4)C[C@@H]3C2)nc1
InChIInChI=1S/C26H31N5O6S/c27-38(34,35)21-3-4-23(28-11-21)26(33)31-14-18-12-30(13-19(18)15-31)25(32)17-9-22(16-1-2-16)24(29-10-17)37-20-5-7-36-8-6-20/h3-4,9-11,16,18-20H,1-2,5-8,12-15H2,(H2,27,34,35)/t18-,19-/m1/s1
InChIKeyIFXXYODLELYUIJ-RTBURBONSA-N
XLogP1.40
TPSA145.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9802944, Example 2.14
CID 118394126
N,N-dimethyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-(oxolan-3-yloxy)pyridine-3-sulfonamide
CID 71616873
N-methyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-(oxolan-3-yloxy)pyridine-3-sulfonamide
CID 71617218
5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-(oxolan-3-yloxy)pyridine-3-sulfonamide
CID 71621851
6-(cyclopropylmethoxy)-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pyridine-3-sulfonamide
CID 89657217
6-(cyclopropylmethoxy)-N-methyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pyridine-3-sulfonamide
CID 89657594
6-(cyclopropylmethoxy)-N,N-diethyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pyridine-3-sulfonamide
CID 89657638
US11098048, Example 1.02
CID 118394070
US9802944, Example 1
CID 118394087
US9802944, Example 2
CID 118394093
Chem-US-00040
CID 118394113
US9802944, Example 2.17
CID 118394192

Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide?
The IUPAC name of 6-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide (CID 118394117) is 6-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide is NS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)c4cnc(OC5CCOCC5)c(C5CC5)c4)C[C@@H]3C2)nc1.
What is the InChIKey of 6-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide?
The InChIKey is IFXXYODLELYUIJ-RTBURBONSA-N. The full InChI is InChI=1S/C26H31N5O6S/c27-38(34,35)21-3-4-23(28-11-21)26(33)31-14-18-12-30(13-19(18)15-31)25(32)17-9-22(16-1-2-16)24(29-10-17)37-20-5-7-36-8-6-20/h3-4,9-11,16,18-20H,1-2,5-8,12-15H2,(H2,27,34,35)/t18-,19-/m1/s1.
What are the key properties of 6-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide?
6-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide has a molecular weight of 541.63 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide is sourced from PubChem (CID 118394117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).