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

C31H34FN5O4 — CID 163223686

IUPACtert-butyl (2S,5S)-2-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOc1c(F)cccc1Nc1c(-c2ccncc2C#C[C@@H]2CC[C@H](C)N2C(=O)OC(C)(C)C)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C31H34FN5O4/c1-18-9-11-20(37(18)30(39)41-31(2,3)4)12-10-19-17-33-15-13-21(19)26-27(25-23(35-26)14-16-34-29(25)38)36-24-8-6-7-22(32)28(24)40-5/h6-8,13,15,17-18,20,35-36H,9,11,14,16H2,1-5H3,(H,34,38)/t18-,20-/m0/s1
InChIKeyNYRRIFXEANYXNR-ICSRJNTNSA-N
MW559.64 g/mol
LogP5.39
Rot. Bonds4

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

tert-butyl (2S,5S)-2-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 163223686) has the molecular formula C31H34FN5O4 and a molecular weight of 559.64 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID163223686
Molecular FormulaC31H34FN5O4
Molecular Weight559.64 g/mol
Exact Mass559.26
IUPAC Nametert-butyl (2S,5S)-2-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOc1c(F)cccc1Nc1c(-c2ccncc2C#C[C@@H]2CC[C@H](C)N2C(=O)OC(C)(C)C)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C31H34FN5O4/c1-18-9-11-20(37(18)30(39)41-31(2,3)4)12-10-19-17-33-15-13-21(19)26-27(25-23(35-26)14-16-34-29(25)38)36-24-8-6-7-22(32)28(24)40-5/h6-8,13,15,17-18,20,35-36H,9,11,14,16H2,1-5H3,(H,34,38)/t18-,20-/m0/s1
InChIKeyNYRRIFXEANYXNR-ICSRJNTNSA-N
XLogP5.39
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,5S)-2-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-5-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-5-methylpyrrolidine-1-carboxylate (CID 163223686) is tert-butyl (2S,5S)-2-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-5-methylpyrrolidine-1-carboxylate is COc1c(F)cccc1Nc1c(-c2ccncc2C#C[C@@H]2CC[C@H](C)N2C(=O)OC(C)(C)C)[nH]c2c1C(=O)NCC2.
What is the InChIKey of tert-butyl (2S,5S)-2-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is NYRRIFXEANYXNR-ICSRJNTNSA-N. The full InChI is InChI=1S/C31H34FN5O4/c1-18-9-11-20(37(18)30(39)41-31(2,3)4)12-10-19-17-33-15-13-21(19)26-27(25-23(35-26)14-16-34-29(25)38)36-24-8-6-7-22(32)28(24)40-5/h6-8,13,15,17-18,20,35-36H,9,11,14,16H2,1-5H3,(H,34,38)/t18-,20-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,5S)-2-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 559.64 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 (2S,5S)-2-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 163223686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).