(3R,5S)-1-(6-chloro-5-cyano-3-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxypiperidine-3-sulfonamide

About (3R,5S)-1-(6-chloro-5-cyano-3-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxypiperidine-3-sulfonamide

(3R,5S)-1-(6-chloro-5-cyano-3-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxypiperidine-3-sulfonamide (PubChem CID 134543670) has the molecular formula C26H26ClN7O6S and a molecular weight of 600.06 g/mol. Its IUPAC name is (3R,5S)-1-(6-chloro-5-cyano-3-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxypiperidine-3-sulfonamide.

Molecular Properties

Compound Name	(3R,5S)-1-(6-chloro-5-cyano-3-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxypiperidine-3-sulfonamide
PubChem CID	134543670
Molecular Formula	C26H26ClN7O6S
Molecular Weight	600.06 g/mol
Exact Mass	599.14
IUPAC Name	(3R,5S)-1-(6-chloro-5-cyano-3-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxypiperidine-3-sulfonamide
SMILES	COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H]2C[C@H](O)CN(c3cnc(Cl)c(C#N)c3)C2)nnc1-c1ccc(C)o1
InChI	InChI=1S/C26H26ClN7O6S/c1-15-7-8-22(40-15)25-30-31-26(34(25)23-20(38-2)5-4-6-21(23)39-3)32-41(36,37)19-10-18(35)13-33(14-19)17-9-16(11-28)24(27)29-12-17/h4-9,12,18-19,35H,10,13-14H2,1-3H3,(H,31,32)/t18-,19+/m0/s1
InChIKey	XIIHYUMVJCLIGU-RBUKOAKNSA-N
XLogP	3.15
TPSA	168.63 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.06
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-(6-chloro-5-cyano-3-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxypiperidine-3-sulfonamide?

The IUPAC name of (3R,5S)-1-(6-chloro-5-cyano-3-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxypiperidine-3-sulfonamide (CID 134543670) is (3R,5S)-1-(6-chloro-5-cyano-3-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxypiperidine-3-sulfonamide.

What is the SMILES notation for (3R,5S)-1-(6-chloro-5-cyano-3-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxypiperidine-3-sulfonamide?

The canonical SMILES for (3R,5S)-1-(6-chloro-5-cyano-3-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxypiperidine-3-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H]2C[C@H](O)CN(c3cnc(Cl)c(C#N)c3)C2)nnc1-c1ccc(C)o1.

What is the InChIKey of (3R,5S)-1-(6-chloro-5-cyano-3-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxypiperidine-3-sulfonamide?

The InChIKey is XIIHYUMVJCLIGU-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H26ClN7O6S/c1-15-7-8-22(40-15)25-30-31-26(34(25)23-20(38-2)5-4-6-21(23)39-3)32-41(36,37)19-10-18(35)13-33(14-19)17-9-16(11-28)24(27)29-12-17/h4-9,12,18-19,35H,10,13-14H2,1-3H3,(H,31,32)/t18-,19+/m0/s1.

What are the key properties of (3R,5S)-1-(6-chloro-5-cyano-3-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxypiperidine-3-sulfonamide?

(3R,5S)-1-(6-chloro-5-cyano-3-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxypiperidine-3-sulfonamide has a molecular weight of 600.06 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-1-(6-chloro-5-cyano-3-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxypiperidine-3-sulfonamide is sourced from PubChem (CID 134543670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).