3-chloro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride

C22H24Cl2FN5O4 — CID 66663971

About 3-chloro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride

3-chloro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride (PubChem CID 66663971) has the molecular formula C22H24Cl2FN5O4 and a molecular weight of 512.37 g/mol. Its IUPAC name is 3-chloro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-chloro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride
• PubChem CID: 66663971
• Molecular Formula: C22H24Cl2FN5O4
• Molecular Weight: 512.37 g/mol
• Exact Mass: 511.12
• IUPAC Name: 3-chloro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride
• SMILES: CC(C)OC(=O)N1CCC(n2cc(F)c3c(Nc4ccc(C(=O)O)cc4Cl)ncnc32)CC1.Cl
• InChI: InChI=1S/C22H23ClFN5O4.ClH/c1-12(2)33-22(32)28-7-5-14(6-8-28)29-10-16(24)18-19(25-11-26-20(18)29)27-17-4-3-13(21(30)31)9-15(17)23;/h3-4,9-12,14H,5-8H2,1-2H3,(H,30,31)(H,25,26,27);1H
• InChIKey: SQXFORIMDMFFSL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.37
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride?

The IUPAC name of 3-chloro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride (CID 66663971) is 3-chloro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride.

What is the SMILES notation for 3-chloro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride?

The canonical SMILES for 3-chloro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride is CC(C)OC(=O)N1CCC(n2cc(F)c3c(Nc4ccc(C(=O)O)cc4Cl)ncnc32)CC1.Cl.

What is the InChIKey of 3-chloro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride?

The InChIKey is SQXFORIMDMFFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O4.ClH/c1-12(2)33-22(32)28-7-5-14(6-8-28)29-10-16(24)18-19(25-11-26-20(18)29)27-17-4-3-13(21(30)31)9-15(17)23;/h3-4,9-12,14H,5-8H2,1-2H3,(H,30,31)(H,25,26,27);1H.

What are the key properties of 3-chloro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride?

3-chloro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride has a molecular weight of 512.37 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 66663971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).