trans-(1S,2S)-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid

C20H18FN5O2 — CID 146523193

About trans-(1S,2S)-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 146523193) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is trans-(1S,2S)-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 146523193
• Molecular Formula: C20H18FN5O2
• Molecular Weight: 379.40 g/mol
• Exact Mass: 379.14
• IUPAC Name: trans-(1S,2S)-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)[C@H]1CCCC[C@@H]1n1ccc2cnc(-c3c[nH]c4ncc(F)cc34)nc21
• InChI: InChI=1S/C20H18FN5O2/c21-12-7-14-15(10-24-17(14)23-9-12)18-22-8-11-5-6-26(19(11)25-18)16-4-2-1-3-13(16)20(27)28/h5-10,13,16H,1-4H2,(H,23,24)(H,27,28)/t13-,16-/m0/s1
• InChIKey: MTKMEOHCRHVIQX-BBRMVZONSA-N
• XLogP: 3.93
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.40
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,2S)-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid (CID 146523193) is trans-(1S,2S)-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2S)-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2S)-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1n1ccc2cnc(-c3c[nH]c4ncc(F)cc34)nc21.

What is the InChIKey of trans-(1S,2S)-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid?

The InChIKey is MTKMEOHCRHVIQX-BBRMVZONSA-N. The full InChI is InChI=1S/C20H18FN5O2/c21-12-7-14-15(10-24-17(14)23-9-12)18-22-8-11-5-6-26(19(11)25-18)16-4-2-1-3-13(16)20(27)28/h5-10,13,16H,1-4H2,(H,23,24)(H,27,28)/t13-,16-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid?

trans-(1S,2S)-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 379.40 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146523193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).