N-(2-cyanoethyl)-1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide

C21H22N8O5 — CID 18402043

IUPACN-(2-cyanoethyl)-1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
SMILESCN(C(=O)c1cc(N(C)C(=O)c2cc([N+](=O)[O-])c[nH]2)c[nH]1)c1cc(C(=O)NCCC#N)n(C)c1
InChIInChI=1S/C21H22N8O5/c1-26-12-15(9-18(26)19(30)23-6-4-5-22)28(3)21(32)16-7-13(10-24-16)27(2)20(31)17-8-14(11-25-17)29(33)34/h7-12,24-25H,4,6H2,1-3H3,(H,23,30)
InChIKeyFXKXREUUSGWKDZ-UHFFFAOYSA-N
MW466.46 g/mol
LogP1.79
Rot. Bonds8

About N-(2-cyanoethyl)-1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide

N-(2-cyanoethyl)-1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide (PubChem CID 18402043) has the molecular formula C21H22N8O5 and a molecular weight of 466.46 g/mol. Its IUPAC name is N-(2-cyanoethyl)-1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
PubChem CID18402043
Molecular FormulaC21H22N8O5
Molecular Weight466.46 g/mol
Exact Mass466.17
IUPAC NameN-(2-cyanoethyl)-1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
SMILESCN(C(=O)c1cc(N(C)C(=O)c2cc([N+](=O)[O-])c[nH]2)c[nH]1)c1cc(C(=O)NCCC#N)n(C)c1
InChIInChI=1S/C21H22N8O5/c1-26-12-15(9-18(26)19(30)23-6-4-5-22)28(3)21(32)16-7-13(10-24-16)27(2)20(31)17-8-14(11-25-17)29(33)34/h7-12,24-25H,4,6H2,1-3H3,(H,23,30)
InChIKeyFXKXREUUSGWKDZ-UHFFFAOYSA-N
XLogP1.79
TPSA173.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-(2-cyanoethyl)-1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide (CID 18402043) is N-(2-cyanoethyl)-1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide is CN(C(=O)c1cc(N(C)C(=O)c2cc([N+](=O)[O-])c[nH]2)c[nH]1)c1cc(C(=O)NCCC#N)n(C)c1.
What is the InChIKey of N-(2-cyanoethyl)-1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide?
The InChIKey is FXKXREUUSGWKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O5/c1-26-12-15(9-18(26)19(30)23-6-4-5-22)28(3)21(32)16-7-13(10-24-16)27(2)20(31)17-8-14(11-25-17)29(33)34/h7-12,24-25H,4,6H2,1-3H3,(H,23,30).
What are the key properties of N-(2-cyanoethyl)-1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide?
N-(2-cyanoethyl)-1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide has a molecular weight of 466.46 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide is sourced from PubChem (CID 18402043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).