2-(2-methoxyethoxy)ethyl N-[5-[2-[(3S)-7-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-2-pyridinyl]carbamate

C29H31ClFN9O5 — CID 130343191

IUPAC2-(2-methoxyethoxy)ethyl N-[5-[2-[(3S)-7-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-2-pyridinyl]carbamate
SMILESCOCCOCCOC(=O)Nc1ccc(-c2nc([C@@H]3CCc4cc(-c5cc(Cl)ccc5N(N)/C=N\N)cc(=O)n43)[nH]c2F)cn1
InChIInChI=1S/C29H31ClFN9O5/c1-43-8-9-44-10-11-45-29(42)36-24-7-2-17(15-34-24)26-27(31)38-28(37-26)23-6-4-20-12-18(13-25(41)40(20)23)21-14-19(30)3-5-22(21)39(33)16-35-32/h2-3,5,7,12-16,23H,4,6,8-11,32-33H2,1H3,(H,37,38)(H,34,36,42)/b35-16-/t23-/m0/s1
InChIKeyARXHFRVDILHKLV-UIJLWAPSSA-N
MW640.08 g/mol
LogP3.42
Rot. Bonds12

About 2-(2-methoxyethoxy)ethyl N-[5-[2-[(3S)-7-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-2-pyridinyl]carbamate

2-(2-methoxyethoxy)ethyl N-[5-[2-[(3S)-7-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-2-pyridinyl]carbamate (PubChem CID 130343191) has the molecular formula C29H31ClFN9O5 and a molecular weight of 640.08 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl N-[5-[2-[(3S)-7-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl N-[5-[2-[(3S)-7-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-2-pyridinyl]carbamate
PubChem CID130343191
Molecular FormulaC29H31ClFN9O5
Molecular Weight640.08 g/mol
Exact Mass639.21
IUPAC Name2-(2-methoxyethoxy)ethyl N-[5-[2-[(3S)-7-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-2-pyridinyl]carbamate
SMILESCOCCOCCOC(=O)Nc1ccc(-c2nc([C@@H]3CCc4cc(-c5cc(Cl)ccc5N(N)/C=N\N)cc(=O)n43)[nH]c2F)cn1
InChIInChI=1S/C29H31ClFN9O5/c1-43-8-9-44-10-11-45-29(42)36-24-7-2-17(15-34-24)26-27(31)38-28(37-26)23-6-4-20-12-18(13-25(41)40(20)23)21-14-19(30)3-5-22(21)39(33)16-35-32/h2-3,5,7,12-16,23H,4,6,8-11,32-33H2,1H3,(H,37,38)(H,34,36,42)/b35-16-/t23-/m0/s1
InChIKeyARXHFRVDILHKLV-UIJLWAPSSA-N
XLogP3.42
TPSA188.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.08
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl N-[5-[2-[(3S)-7-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-2-pyridinyl]carbamate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl N-[5-[2-[(3S)-7-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-2-pyridinyl]carbamate (CID 130343191) is 2-(2-methoxyethoxy)ethyl N-[5-[2-[(3S)-7-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl N-[5-[2-[(3S)-7-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-2-pyridinyl]carbamate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl N-[5-[2-[(3S)-7-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-2-pyridinyl]carbamate is COCCOCCOC(=O)Nc1ccc(-c2nc([C@@H]3CCc4cc(-c5cc(Cl)ccc5N(N)/C=N\N)cc(=O)n43)[nH]c2F)cn1.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl N-[5-[2-[(3S)-7-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-2-pyridinyl]carbamate?
The InChIKey is ARXHFRVDILHKLV-UIJLWAPSSA-N. The full InChI is InChI=1S/C29H31ClFN9O5/c1-43-8-9-44-10-11-45-29(42)36-24-7-2-17(15-34-24)26-27(31)38-28(37-26)23-6-4-20-12-18(13-25(41)40(20)23)21-14-19(30)3-5-22(21)39(33)16-35-32/h2-3,5,7,12-16,23H,4,6,8-11,32-33H2,1H3,(H,37,38)(H,34,36,42)/b35-16-/t23-/m0/s1.
What are the key properties of 2-(2-methoxyethoxy)ethyl N-[5-[2-[(3S)-7-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-2-pyridinyl]carbamate?
2-(2-methoxyethoxy)ethyl N-[5-[2-[(3S)-7-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-2-pyridinyl]carbamate has a molecular weight of 640.08 g/mol, XLogP of 3.42, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl N-[5-[2-[(3S)-7-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 130343191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).