tert-butyl N-[(3S)-1-[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]carbamate

C25H30ClFN4O5 — CID 58317729

About tert-butyl N-[(3S)-1-[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]carbamate (PubChem CID 58317729) has the molecular formula C25H30ClFN4O5 and a molecular weight of 520.99 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 58317729
• Molecular Formula: C25H30ClFN4O5
• Molecular Weight: 520.99 g/mol
• Exact Mass: 520.19
• IUPAC Name: tert-butyl N-[(3S)-1-[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]carbamate
• SMILES: COc1ccc(CN2Cc3c(F)c(N4CC[C@H](NC(=O)OC(C)(C)C)C4)nc(Cl)c3C2=O)c(OC)c1
• InChI: InChI=1S/C25H30ClFN4O5/c1-25(2,3)36-24(33)28-15-8-9-30(12-15)22-20(27)17-13-31(23(32)19(17)21(26)29-22)11-14-6-7-16(34-4)10-18(14)35-5/h6-7,10,15H,8-9,11-13H2,1-5H3,(H,28,33)/t15-/m0/s1
• InChIKey: JSSAEXXXVIAPMQ-HNNXBMFYSA-N
• XLogP: 4.15
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.99
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]carbamate (CID 58317729) is tert-butyl N-[(3S)-1-[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]carbamate is COc1ccc(CN2Cc3c(F)c(N4CC[C@H](NC(=O)OC(C)(C)C)C4)nc(Cl)c3C2=O)c(OC)c1.

What is the InChIKey of tert-butyl N-[(3S)-1-[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is JSSAEXXXVIAPMQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H30ClFN4O5/c1-25(2,3)36-24(33)28-15-8-9-30(12-15)22-20(27)17-13-31(23(32)19(17)21(26)29-22)11-14-6-7-16(34-4)10-18(14)35-5/h6-7,10,15H,8-9,11-13H2,1-5H3,(H,28,33)/t15-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 520.99 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58317729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).