methyl N-[[5-chloro-2-[[4-chloro-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]carbamate

C20H16Cl3N5O4 — CID 59286838

IUPACmethyl N-[[5-chloro-2-[[4-chloro-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]carbamate
SMILESCOC(=O)NNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cl)cn1-c1ncccc1Cl
InChIInChI=1S/C20H16Cl3N5O4/c1-10-6-11(21)7-13(18(29)26-27-20(31)32-2)16(10)25-19(30)15-8-12(22)9-28(15)17-14(23)4-3-5-24-17/h3-9H,1-2H3,(H,25,30)(H,26,29)(H,27,31)
InChIKeyIJXGHBRXMOAHCR-UHFFFAOYSA-N
MW496.74 g/mol
LogP4.39
Rot. Bonds4

About methyl N-[[5-chloro-2-[[4-chloro-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]carbamate

methyl N-[[5-chloro-2-[[4-chloro-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]carbamate (PubChem CID 59286838) has the molecular formula C20H16Cl3N5O4 and a molecular weight of 496.74 g/mol. Its IUPAC name is methyl N-[[5-chloro-2-[[4-chloro-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-chloro-2-[[4-chloro-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]carbamate
PubChem CID59286838
Molecular FormulaC20H16Cl3N5O4
Molecular Weight496.74 g/mol
Exact Mass495.03
IUPAC Namemethyl N-[[5-chloro-2-[[4-chloro-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]carbamate
SMILESCOC(=O)NNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cl)cn1-c1ncccc1Cl
InChIInChI=1S/C20H16Cl3N5O4/c1-10-6-11(21)7-13(18(29)26-27-20(31)32-2)16(10)25-19(30)15-8-12(22)9-28(15)17-14(23)4-3-5-24-17/h3-9H,1-2H3,(H,25,30)(H,26,29)(H,27,31)
InChIKeyIJXGHBRXMOAHCR-UHFFFAOYSA-N
XLogP4.39
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.74
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carboxamide;ethane
CID 143438822
methyl N-[[3,5-dibromo-2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]benzoyl]amino]carbamate
CID 59286947
ethane;methyl N-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate
CID 143476046
[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid
CID 121248607
5-N-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-N-methylpyrazole-3,5-dicarboxamide
CID 50907759
methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-4,5-dichloro-3-methylbenzoyl]amino]carbamate
CID 59286905
4-bromo-N-[2-bromo-4-chloro-6-[(methoxyamino)-methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrrole-2-carboxamide
CID 145498284
5-chloro-N-[4-chloro-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrrole-2-carboxamide
CID 58202359
[[2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]azanide;yttrium
CID 145498240
3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 150047595
methyl N-[[4,7-dibromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate
CID 59286790
methyl N-[[3,5-dibromo-2-[[1-(3-chloro-2-pyridinyl)-5-methylsulfonylpyrrole-2-carbonyl]amino]benzoyl]amino]carbamate
CID 59286907

Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-chloro-2-[[4-chloro-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]carbamate?
The IUPAC name of methyl N-[[5-chloro-2-[[4-chloro-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]carbamate (CID 59286838) is methyl N-[[5-chloro-2-[[4-chloro-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]carbamate.
What is the SMILES notation for methyl N-[[5-chloro-2-[[4-chloro-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]carbamate?
The canonical SMILES for methyl N-[[5-chloro-2-[[4-chloro-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]carbamate is COC(=O)NNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cl)cn1-c1ncccc1Cl.
What is the InChIKey of methyl N-[[5-chloro-2-[[4-chloro-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]carbamate?
The InChIKey is IJXGHBRXMOAHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N5O4/c1-10-6-11(21)7-13(18(29)26-27-20(31)32-2)16(10)25-19(30)15-8-12(22)9-28(15)17-14(23)4-3-5-24-17/h3-9H,1-2H3,(H,25,30)(H,26,29)(H,27,31).
What are the key properties of methyl N-[[5-chloro-2-[[4-chloro-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]carbamate?
methyl N-[[5-chloro-2-[[4-chloro-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]carbamate has a molecular weight of 496.74 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-chloro-2-[[4-chloro-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]carbamate is sourced from PubChem (CID 59286838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).