cis-(1S,2S)-2-fluoro-N-[2-(6-methoxy-1H-isoindol-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropane-1-carboxamide

C21H19FN4O2 — CID 170233163

About cis-(1S,2S)-2-fluoro-N-[2-(6-methoxy-1H-isoindol-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[2-(6-methoxy-1H-isoindol-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropane-1-carboxamide (PubChem CID 170233163) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[2-(6-methoxy-1H-isoindol-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2S)-2-fluoro-N-[2-(6-methoxy-1H-isoindol-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropane-1-carboxamide
• PubChem CID: 170233163
• Molecular Formula: C21H19FN4O2
• Molecular Weight: 378.41 g/mol
• Exact Mass: 378.15
• IUPAC Name: cis-(1S,2S)-2-fluoro-N-[2-(6-methoxy-1H-isoindol-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropane-1-carboxamide
• SMILES: COc1cc2c(cc1-c1cc3cc(NC(=O)[C@@H]4C[C@@H]4F)ncc3n1C)C=NC2
• InChI: InChI=1S/C21H19FN4O2/c1-26-17(15-3-12-8-23-9-13(12)5-19(15)28-2)4-11-6-20(24-10-18(11)26)25-21(27)14-7-16(14)22/h3-6,8,10,14,16H,7,9H2,1-2H3,(H,24,25,27)/t14-,16+/m1/s1
• InChIKey: IDBHEKZISGIGTO-ZBFHGGJFSA-N
• XLogP: 3.48
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.41
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[2-(6-methoxy-1H-isoindol-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2S)-2-fluoro-N-[2-(6-methoxy-1H-isoindol-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropane-1-carboxamide (CID 170233163) is cis-(1S,2S)-2-fluoro-N-[2-(6-methoxy-1H-isoindol-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[2-(6-methoxy-1H-isoindol-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[2-(6-methoxy-1H-isoindol-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropane-1-carboxamide is COc1cc2c(cc1-c1cc3cc(NC(=O)[C@@H]4C[C@@H]4F)ncc3n1C)C=NC2.

What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[2-(6-methoxy-1H-isoindol-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropane-1-carboxamide?

The InChIKey is IDBHEKZISGIGTO-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-26-17(15-3-12-8-23-9-13(12)5-19(15)28-2)4-11-6-20(24-10-18(11)26)25-21(27)14-7-16(14)22/h3-6,8,10,14,16H,7,9H2,1-2H3,(H,24,25,27)/t14-,16+/m1/s1.

What are the key properties of cis-(1S,2S)-2-fluoro-N-[2-(6-methoxy-1H-isoindol-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropane-1-carboxamide?

cis-(1S,2S)-2-fluoro-N-[2-(6-methoxy-1H-isoindol-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropane-1-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-2-fluoro-N-[2-(6-methoxy-1H-isoindol-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 170233163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).