[5-fluoro-4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C24H24F2N6O5 — CID 174220082

About [5-fluoro-4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[5-fluoro-4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 174220082) has the molecular formula C24H24F2N6O5 and a molecular weight of 514.49 g/mol. Its IUPAC name is [5-fluoro-4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

• Compound Name: [5-fluoro-4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• PubChem CID: 174220082
• Molecular Formula: C24H24F2N6O5
• Molecular Weight: 514.49 g/mol
• Exact Mass: 514.18
• IUPAC Name: [5-fluoro-4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• SMILES: Cc1c(F)cccc1Nc1c(-c2nc(N(C(=O)O)C(=O)OC(C)(C)C)ncc2F)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C24H24F2N6O5/c1-11-12(25)6-5-7-14(11)29-18-16-15(8-9-27-20(16)33)30-19(18)17-13(26)10-28-21(31-17)32(22(34)35)23(36)37-24(2,3)4/h5-7,10,29-30H,8-9H2,1-4H3,(H,27,33)(H,34,35)
• InChIKey: OAFNXQCCODIZGR-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 149.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.49
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The IUPAC name of [5-fluoro-4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 174220082) is [5-fluoro-4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

What is the SMILES notation for [5-fluoro-4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The canonical SMILES for [5-fluoro-4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is Cc1c(F)cccc1Nc1c(-c2nc(N(C(=O)O)C(=O)OC(C)(C)C)ncc2F)[nH]c2c1C(=O)NCC2.

What is the InChIKey of [5-fluoro-4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The InChIKey is OAFNXQCCODIZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O5/c1-11-12(25)6-5-7-14(11)29-18-16-15(8-9-27-20(16)33)30-19(18)17-13(26)10-28-21(31-17)32(22(34)35)23(36)37-24(2,3)4/h5-7,10,29-30H,8-9H2,1-4H3,(H,27,33)(H,34,35).

What are the key properties of [5-fluoro-4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

[5-fluoro-4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 514.49 g/mol, XLogP of 4.51, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-fluoro-4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 174220082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).