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

C26H30FN5O4 — CID 163298554

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

tert-butyl N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate (PubChem CID 163298554) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate
• PubChem CID: 163298554
• Molecular Formula: C26H30FN5O4
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.23
• IUPAC Name: tert-butyl N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate
• SMILES: Cc1c(F)cccc1Nc1c(-c2ccncc2OCCNC(=O)OC(C)(C)C)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C26H30FN5O4/c1-15-17(27)6-5-7-18(15)31-23-21-19(9-11-29-24(21)33)32-22(23)16-8-10-28-14-20(16)35-13-12-30-25(34)36-26(2,3)4/h5-8,10,14,31-32H,9,11-13H2,1-4H3,(H,29,33)(H,30,34)
• InChIKey: KBPLQJIEFLRDIK-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 117.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate (CID 163298554) is tert-butyl N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate is Cc1c(F)cccc1Nc1c(-c2ccncc2OCCNC(=O)OC(C)(C)C)[nH]c2c1C(=O)NCC2.

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

The InChIKey is KBPLQJIEFLRDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-15-17(27)6-5-7-18(15)31-23-21-19(9-11-29-24(21)33)32-22(23)16-8-10-28-14-20(16)35-13-12-30-25(34)36-26(2,3)4/h5-8,10,14,31-32H,9,11-13H2,1-4H3,(H,29,33)(H,30,34).

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

tert-butyl N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate has a molecular weight of 495.56 g/mol, XLogP of 4.46, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate is sourced from PubChem (CID 163298554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).