tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate

C24H24ClFN4O2 — CID 153493420

IUPACtert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(-c2c(Cl)ncc3c2ccn3C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1F
InChIInChI=1S/C24H24ClFN4O2/c1-24(2,3)32-23(31)30-9-7-15(14-30)13-29-10-8-17-20(29)12-28-22(25)21(17)16-5-6-19(27-4)18(26)11-16/h5-6,8,10-12,15H,7,9,13-14H2,1-3H3/t15-/m0/s1
InChIKeyFUENPEJVGGWPHA-HNNXBMFYSA-N
MW454.93 g/mol
LogP6.30
Rot. Bonds3

About tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 153493420) has the molecular formula C24H24ClFN4O2 and a molecular weight of 454.93 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID153493420
Molecular FormulaC24H24ClFN4O2
Molecular Weight454.93 g/mol
Exact Mass454.16
IUPAC Nametert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(-c2c(Cl)ncc3c2ccn3C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1F
InChIInChI=1S/C24H24ClFN4O2/c1-24(2,3)32-23(31)30-9-7-15(14-30)13-29-10-8-17-20(29)12-28-22(25)21(17)16-5-6-19(27-4)18(26)11-16/h5-6,8,10-12,15H,7,9,13-14H2,1-3H3/t15-/m0/s1
InChIKeyFUENPEJVGGWPHA-HNNXBMFYSA-N
XLogP6.30
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.93
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 153493420) is tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate is [C-]#[N+]c1ccc(-c2c(Cl)ncc3c2ccn3C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1F.
What is the InChIKey of tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is FUENPEJVGGWPHA-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24ClFN4O2/c1-24(2,3)32-23(31)30-9-7-15(14-30)13-29-10-8-17-20(29)12-28-22(25)21(17)16-5-6-19(27-4)18(26)11-16/h5-6,8,10-12,15H,7,9,13-14H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 454.93 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153493420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).