(1R,2S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid;(1R,2R,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C40H36Cl2F2N8O4 — CID 158190580

About (1R,2S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid;(1R,2R,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid;(1R,2R,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 158190580) has the molecular formula C40H36Cl2F2N8O4 and a molecular weight of 801.68 g/mol. Its IUPAC name is (1R,2S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid;(1R,2R,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid;(1R,2R,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 158190580
• Molecular Formula: C40H36Cl2F2N8O4
• Molecular Weight: 801.68 g/mol
• Exact Mass: 800.22
• IUPAC Name: (1R,2S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid;(1R,2R,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1C(Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)[C@H]2CC[C@@H]1C2.O=C(O)[C@H]1C(Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)[C@H]2CC[C@@H]1C2
• InChI: InChI=1S/2C20H18ClFN4O2/c2*21-11-4-13-14(7-24-18(13)23-6-11)19-25-8-15(22)16(26-19)5-12-9-1-2-10(3-9)17(12)20(27)28/h2*4,6-10,12,17H,1-3,5H2,(H,23,24)(H,27,28)/t9-,10+,12?,17+;9-,10+,12?,17-/m00/s1
• InChIKey: FZRXHIJTHCCGDX-AKJRXRISSA-N
• XLogP: 8.20
• TPSA: 183.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.68
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid;(1R,2R,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of (1R,2S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid;(1R,2R,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 158190580) is (1R,2S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid;(1R,2R,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for (1R,2S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid;(1R,2R,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for (1R,2S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid;(1R,2R,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1C(Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)[C@H]2CC[C@@H]1C2.O=C(O)[C@H]1C(Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)[C@H]2CC[C@@H]1C2.

What is the InChIKey of (1R,2S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid;(1R,2R,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is FZRXHIJTHCCGDX-AKJRXRISSA-N. The full InChI is InChI=1S/2C20H18ClFN4O2/c2*21-11-4-13-14(7-24-18(13)23-6-11)19-25-8-15(22)16(26-19)5-12-9-1-2-10(3-9)17(12)20(27)28/h2*4,6-10,12,17H,1-3,5H2,(H,23,24)(H,27,28)/t9-,10+,12?,17+;9-,10+,12?,17-/m00/s1.

What are the key properties of (1R,2S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid;(1R,2R,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

(1R,2S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid;(1R,2R,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 801.68 g/mol, XLogP of 8.20, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid;(1R,2R,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 158190580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).