4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-cyano-3-methylpyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide

About 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-cyano-3-methylpyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-cyano-3-methylpyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 176832626) has the molecular formula C26H20ClN7O3S and a molecular weight of 546.01 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-cyano-3-methylpyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name	4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-cyano-3-methylpyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide
PubChem CID	176832626
Molecular Formula	C26H20ClN7O3S
Molecular Weight	546.01 g/mol
Exact Mass	545.10
IUPAC Name	4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-cyano-3-methylpyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide
SMILES	COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nc2c(s1)CN(C(=O)c1ncc(C#N)cc1C)C2
InChI	InChI=1S/C26H20ClN7O3S/c1-13-4-15(7-28)8-31-23(13)25(36)34-11-19-21(12-34)38-26(32-19)33-24(35)18-9-29-14(2)5-16(18)17-6-22(27)30-10-20(17)37-3/h4-6,8-10H,11-12H2,1-3H3,(H,32,33,35)
InChIKey	NIRTVBPLLKFGCT-UHFFFAOYSA-N
XLogP	4.55
TPSA	133.99 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.01
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-cyano-3-methylpyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-cyano-3-methylpyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 176832626) is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-cyano-3-methylpyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide.

What is the SMILES notation for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-cyano-3-methylpyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide?

The canonical SMILES for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-cyano-3-methylpyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nc2c(s1)CN(C(=O)c1ncc(C#N)cc1C)C2.

What is the InChIKey of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-cyano-3-methylpyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide?

The InChIKey is NIRTVBPLLKFGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN7O3S/c1-13-4-15(7-28)8-31-23(13)25(36)34-11-19-21(12-34)38-26(32-19)33-24(35)18-9-29-14(2)5-16(18)17-6-22(27)30-10-20(17)37-3/h4-6,8-10H,11-12H2,1-3H3,(H,32,33,35).

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-cyano-3-methylpyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide?

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-cyano-3-methylpyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 546.01 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-cyano-3-methylpyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 176832626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).