Trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide

C₁₉H₁₆N₄O₂ — CID 163251756

About Trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide

Trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide (PubChem CID 163251756) has the molecular formula C₁₉H₁₆N₄O₂ and a molecular weight of 332.36 g/mol. Its IUPAC name is trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: Trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
• PubChem CID: 163251756
• Molecular Formula: C₁₉H₁₆N₄O₂
• Molecular Weight: 332.36 g/mol
• Exact Mass: 332.13
• IUPAC Name: trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
• SMILES: COc1ccccc1-c1c[nH]c2nc(NC(=O)[C@H]3C[C@H]3C#N)ccc12
• InChI: InChI=1S/C19H16N4O2/c1-25-16-5-3-2-4-12(16)15-10-21-18-13(15)6-7-17(22-18)23-19(24)14-8-11(14)9-20/h2-7,10-11,14H,8H2,1H3,(H2,21,22,23,24)/t11-,14-/m0/s1
• InChIKey: CULAHJBJOLKFOI-FZMZJTMJSA-N
• XLogP: 3.34
• TPSA: 90.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.36
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?

The IUPAC name of Trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide (CID 163251756) is trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for Trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?

The canonical SMILES for Trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide is COc1ccccc1-c1c[nH]c2nc(NC(=O)[C@H]3C[C@H]3C#N)ccc12.

What is the InChIKey of Trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?

The InChIKey is CULAHJBJOLKFOI-FZMZJTMJSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-25-16-5-3-2-4-12(16)15-10-21-18-13(15)6-7-17(22-18)23-19(24)14-8-11(14)9-20/h2-7,10-11,14H,8H2,1H3,(H2,21,22,23,24)/t11-,14-/m0/s1.

What are the key properties of Trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?

Trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 163251756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163251756 — identifiers, structure, computed properties (public domain)

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