4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide

C28H27N5O2S — CID 57405705

About 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide

4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide (PubChem CID 57405705) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide
• PubChem CID: 57405705
• Molecular Formula: C28H27N5O2S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.19
• IUPAC Name: 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide
• SMILES: Cc1nc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc6c(c5)CCN6)cc4)CCOCC3)nc2)cs1
• InChI: InChI=1S/C28H27N5O2S/c1-18-32-24(17-36-18)21-4-7-25(30-15-21)33-27(34)28(9-12-35-13-10-28)23-5-2-19(3-6-23)22-14-20-8-11-29-26(20)31-16-22/h2-7,14-17H,8-13H2,1H3,(H,29,31)(H,30,33,34)
• InChIKey: SHVFFQVIRYECCN-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide?

The IUPAC name of 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide (CID 57405705) is 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide.

What is the SMILES notation for 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide?

The canonical SMILES for 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide is Cc1nc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc6c(c5)CCN6)cc4)CCOCC3)nc2)cs1.

What is the InChIKey of 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide?

The InChIKey is SHVFFQVIRYECCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-18-32-24(17-36-18)21-4-7-25(30-15-21)33-27(34)28(9-12-35-13-10-28)23-5-2-19(3-6-23)22-14-20-8-11-29-26(20)31-16-22/h2-7,14-17H,8-13H2,1H3,(H,29,31)(H,30,33,34).

What are the key properties of 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide?

4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide is sourced from PubChem (CID 57405705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).