formyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate

C20H17ClFN5O3 — CID 87527537

About formyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate

formyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 87527537) has the molecular formula C20H17ClFN5O3 and a molecular weight of 429.84 g/mol. Its IUPAC name is formyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: formyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 87527537
• Molecular Formula: C20H17ClFN5O3
• Molecular Weight: 429.84 g/mol
• Exact Mass: 429.10
• IUPAC Name: formyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: O=COC(=O)C1C2CCC(C2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
• InChI: InChI=1S/C20H17ClFN5O3/c21-11-4-12-13(6-24-17(12)23-5-11)18-25-7-14(22)19(27-18)26-16-10-2-1-9(3-10)15(16)20(29)30-8-28/h4-10,15-16H,1-3H2,(H,23,24)(H,25,26,27)/t9?,10?,15?,16-/m0/s1
• InChIKey: PZFGTHKLOKMTCU-AHYVENMTSA-N
• XLogP: 3.34
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.84
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of formyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 87527537) is formyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for formyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for formyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate is O=COC(=O)C1C2CCC(C2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.

What is the InChIKey of formyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is PZFGTHKLOKMTCU-AHYVENMTSA-N. The full InChI is InChI=1S/C20H17ClFN5O3/c21-11-4-12-13(6-24-17(12)23-5-11)18-25-7-14(22)19(27-18)26-16-10-2-1-9(3-10)15(16)20(29)30-8-28/h4-10,15-16H,1-3H2,(H,23,24)(H,25,26,27)/t9?,10?,15?,16-/m0/s1.

What are the key properties of formyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate?

formyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 429.84 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for formyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 87527537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).