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

C19H17ClFN5O2 — CID 118708566

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

(1S,2S,3S,4R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 118708566) has the molecular formula C19H17ClFN5O2 and a molecular weight of 401.83 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,3S,4R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 118708566
• Molecular Formula: C19H17ClFN5O2
• Molecular Weight: 401.83 g/mol
• Exact Mass: 401.11
• IUPAC Name: (1S,2S,3S,4R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
• InChI: InChI=1S/C19H17ClFN5O2/c20-10-4-11-12(6-23-16(11)22-5-10)17-24-7-13(21)18(26-17)25-15-9-2-1-8(3-9)14(15)19(27)28/h4-9,14-15H,1-3H2,(H,22,23)(H,27,28)(H,24,25,26)/t8-,9+,14-,15-/m0/s1
• InChIKey: FOVHQWZLPKBKAD-QTGCHDBNSA-N
• XLogP: 3.72
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.83
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1S,2S,3S,4R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 118708566) is (1S,2S,3S,4R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

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

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

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

The InChIKey is FOVHQWZLPKBKAD-QTGCHDBNSA-N. The full InChI is InChI=1S/C19H17ClFN5O2/c20-10-4-11-12(6-23-16(11)22-5-10)17-24-7-13(21)18(26-17)25-15-9-2-1-8(3-9)14(15)19(27)28/h4-9,14-15H,1-3H2,(H,22,23)(H,27,28)(H,24,25,26)/t8-,9+,14-,15-/m0/s1.

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

(1S,2S,3S,4R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 401.83 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,4R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 118708566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).