[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

C20H20ClN3O4 — CID 9384583

IUPAC[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)Nc2cccnc2Cl)c(C)n1Cc1ccco1
InChIInChI=1S/C20H20ClN3O4/c1-12-10-16(13(2)24(12)11-15-6-5-9-27-15)20(26)28-14(3)19(25)23-17-7-4-8-22-18(17)21/h4-10,14H,11H2,1-3H3,(H,23,25)/t14-/m0/s1
InChIKeyBWMUBYPRSJVDAX-AWEZNQCLSA-N
MW401.85 g/mol
LogP3.98
Rot. Bonds6

About [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 9384583) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID9384583
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)Nc2cccnc2Cl)c(C)n1Cc1ccco1
InChIInChI=1S/C20H20ClN3O4/c1-12-10-16(13(2)24(12)11-15-6-5-9-27-15)20(26)28-14(3)19(25)23-17-7-4-8-22-18(17)21/h4-10,14H,11H2,1-3H3,(H,23,25)/t14-/m0/s1
InChIKeyBWMUBYPRSJVDAX-AWEZNQCLSA-N
XLogP3.98
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732224
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732261
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732161
[(2S)-1-amino-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732292
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 9384625
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 9384614
[(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 95567799
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888887
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 55553622
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-amino-3-chlorobenzoate
CID 24531329
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
CID 11936026
1-(furan-2-ylmethyl)-2,5-dimethyl-N-quinolin-6-ylpyrrole-3-carboxamide
CID 60556111

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (CID 9384583) is [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2cccnc2Cl)c(C)n1Cc1ccco1.
What is the InChIKey of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is BWMUBYPRSJVDAX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-12-10-16(13(2)24(12)11-15-6-5-9-27-15)20(26)28-14(3)19(25)23-17-7-4-8-22-18(17)21/h4-10,14H,11H2,1-3H3,(H,23,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 401.85 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 9384583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).