tert-butyl N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]carbamate

C29H32FN5O4 — CID 163223708

About tert-butyl N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]carbamate

tert-butyl N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]carbamate (PubChem CID 163223708) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]carbamate
• PubChem CID: 163223708
• Molecular Formula: C29H32FN5O4
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.24
• IUPAC Name: tert-butyl N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]carbamate
• SMILES: COc1c(F)cccc1Nc1c(-c2ccncc2C#CC(C)(C)NC(=O)OC(C)(C)C)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C29H32FN5O4/c1-28(2,3)39-27(37)35-29(4,5)13-10-17-16-31-14-11-18(17)23-24(22-20(33-23)12-15-32-26(22)36)34-21-9-7-8-19(30)25(21)38-6/h7-9,11,14,16,33-34H,12,15H2,1-6H3,(H,32,36)(H,35,37)
• InChIKey: UCRUMSTXOXFTKE-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 117.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]carbamate (CID 163223708) is tert-butyl N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]carbamate is COc1c(F)cccc1Nc1c(-c2ccncc2C#CC(C)(C)NC(=O)OC(C)(C)C)[nH]c2c1C(=O)NCC2.

What is the InChIKey of tert-butyl N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]carbamate?

The InChIKey is UCRUMSTXOXFTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-28(2,3)39-27(37)35-29(4,5)13-10-17-16-31-14-11-18(17)23-24(22-20(33-23)12-15-32-26(22)36)34-21-9-7-8-19(30)25(21)38-6/h7-9,11,14,16,33-34H,12,15H2,1-6H3,(H,32,36)(H,35,37).

What are the key properties of tert-butyl N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]carbamate?

tert-butyl N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]carbamate has a molecular weight of 533.60 g/mol, XLogP of 4.91, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]carbamate is sourced from PubChem (CID 163223708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).