tert-butyl (1S,3R,4R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C32H34FN5O4 — CID 163223774

About tert-butyl (1S,3R,4R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,3R,4R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 163223774) has the molecular formula C32H34FN5O4 and a molecular weight of 571.65 g/mol. Its IUPAC name is tert-butyl (1S,3R,4R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,3R,4R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 163223774
• Molecular Formula: C32H34FN5O4
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.26
• IUPAC Name: tert-butyl (1S,3R,4R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: COc1c(F)cccc1Nc1c(-c2ccncc2C#C[C@H]2[C@@H]3CC[C@@H](C3)N2C(=O)OC(C)(C)C)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C32H34FN5O4/c1-32(2,3)42-31(40)38-20-10-8-18(16-20)25(38)11-9-19-17-34-14-12-21(19)27-28(26-23(36-27)13-15-35-30(26)39)37-24-7-5-6-22(33)29(24)41-4/h5-7,12,14,17-18,20,25,36-37H,8,10,13,15-16H2,1-4H3,(H,35,39)/t18-,20+,25+/m1/s1
• InChIKey: KTHVOPVTKLAEQV-AOUJKTHWSA-N
• XLogP: 5.39
• TPSA: 108.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
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 (1S,3R,4R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,3R,4R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 163223774) is tert-butyl (1S,3R,4R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,3R,4R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,3R,4R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is COc1c(F)cccc1Nc1c(-c2ccncc2C#C[C@H]2[C@@H]3CC[C@@H](C3)N2C(=O)OC(C)(C)C)[nH]c2c1C(=O)NCC2.

What is the InChIKey of tert-butyl (1S,3R,4R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is KTHVOPVTKLAEQV-AOUJKTHWSA-N. The full InChI is InChI=1S/C32H34FN5O4/c1-32(2,3)42-31(40)38-20-10-8-18(16-20)25(38)11-9-19-17-34-14-12-21(19)27-28(26-23(36-27)13-15-35-30(26)39)37-24-7-5-6-22(33)29(24)41-4/h5-7,12,14,17-18,20,25,36-37H,8,10,13,15-16H2,1-4H3,(H,35,39)/t18-,20+,25+/m1/s1.

What are the key properties of tert-butyl (1S,3R,4R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,3R,4R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 571.65 g/mol, XLogP of 5.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,3R,4R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 163223774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).