[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate

C24H26Cl2N4O4 — CID 11598602

IUPAC[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate
SMILESCC(=O)OCOC[C@@H](NC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)c[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C24H26Cl2N4O4/c1-14(2)29-23-9-19(20(26)11-28-23)17-8-21(27-10-17)24(32)30-22(12-33-13-34-15(3)31)16-5-4-6-18(25)7-16/h4-11,14,22,27H,12-13H2,1-3H3,(H,28,29)(H,30,32)/t22-/m1/s1
InChIKeyULKNGCGBTXZTIR-JOCHJYFZSA-N
MW505.40 g/mol
LogP5.21
Rot. Bonds10

About [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate

[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate (PubChem CID 11598602) has the molecular formula C24H26Cl2N4O4 and a molecular weight of 505.40 g/mol. Its IUPAC name is [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate.

Molecular Properties

Compound Name[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate
PubChem CID11598602
Molecular FormulaC24H26Cl2N4O4
Molecular Weight505.40 g/mol
Exact Mass504.13
IUPAC Name[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate
SMILESCC(=O)OCOC[C@@H](NC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)c[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C24H26Cl2N4O4/c1-14(2)29-23-9-19(20(26)11-28-23)17-8-21(27-10-17)24(32)30-22(12-33-13-34-15(3)31)16-5-4-6-18(25)7-16/h4-11,14,22,27H,12-13H2,1-3H3,(H,28,29)(H,30,32)/t22-/m1/s1
InChIKeyULKNGCGBTXZTIR-JOCHJYFZSA-N
XLogP5.21
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.40
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate?
The IUPAC name of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate (CID 11598602) is [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate.
What is the SMILES notation for [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate?
The canonical SMILES for [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate is CC(=O)OCOC[C@@H](NC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)c[nH]1)c1cccc(Cl)c1.
What is the InChIKey of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate?
The InChIKey is ULKNGCGBTXZTIR-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26Cl2N4O4/c1-14(2)29-23-9-19(20(26)11-28-23)17-8-21(27-10-17)24(32)30-22(12-33-13-34-15(3)31)16-5-4-6-18(25)7-16/h4-11,14,22,27H,12-13H2,1-3H3,(H,28,29)(H,30,32)/t22-/m1/s1.
What are the key properties of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate?
[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate has a molecular weight of 505.40 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate is sourced from PubChem (CID 11598602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).