[3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid

C24H23FIN5O5 — CID 172793747

About [3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid

[3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid (PubChem CID 172793747) has the molecular formula C24H23FIN5O5 and a molecular weight of 607.38 g/mol. Its IUPAC name is [3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
• PubChem CID: 172793747
• Molecular Formula: C24H23FIN5O5
• Molecular Weight: 607.38 g/mol
• Exact Mass: 607.07
• IUPAC Name: [3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
• SMILES: Cc1c(NC23CC(NC(=O)O)(C2)C3)c2c(=O)n(C3CC3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O
• InChI: InChI=1S/C24H23FIN5O5/c1-11-17(27-23-8-24(9-23,10-23)28-21(34)35)16-18(29(2)19(11)32)31(15-6-3-12(26)7-14(15)25)22(36)30(20(16)33)13-4-5-13/h3,6-7,13,27-28H,4-5,8-10H2,1-2H3,(H,34,35)
• InChIKey: PXOFULPUDFJJLT-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.38
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid?

The IUPAC name of [3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid (CID 172793747) is [3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid.

What is the SMILES notation for [3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid?

The canonical SMILES for [3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid is Cc1c(NC23CC(NC(=O)O)(C2)C3)c2c(=O)n(C3CC3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O.

What is the InChIKey of [3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid?

The InChIKey is PXOFULPUDFJJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FIN5O5/c1-11-17(27-23-8-24(9-23,10-23)28-21(34)35)16-18(29(2)19(11)32)31(15-6-3-12(26)7-14(15)25)22(36)30(20(16)33)13-4-5-13/h3,6-7,13,27-28H,4-5,8-10H2,1-2H3,(H,34,35).

What are the key properties of [3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid?

[3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid has a molecular weight of 607.38 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid is sourced from PubChem (CID 172793747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).