N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide

C31H30F3N7O3 — CID 155547303

IUPACN-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc(C(F)(F)F)cc4)cc3)cn2C)cn1C
InChIInChI=1S/C31H30F3N7O3/c1-40-18-24(15-25(40)29(43)37-14-13-27(35)36)39-30(44)26-16-23(17-41(26)2)38-28(42)21-9-5-19(6-10-21)3-4-20-7-11-22(12-8-20)31(32,33)34/h3-12,15-18H,13-14H2,1-2H3,(H3,35,36)(H,37,43)(H,38,42)(H,39,44)/b4-3+
InChIKeyQTILHTXGGVPPME-ONEGZZNKSA-N
MW605.62 g/mol
LogP5.11
Rot. Bonds10

About N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide

N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide (PubChem CID 155547303) has the molecular formula C31H30F3N7O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide
PubChem CID155547303
Molecular FormulaC31H30F3N7O3
Molecular Weight605.62 g/mol
Exact Mass605.24
IUPAC NameN-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc(C(F)(F)F)cc4)cc3)cn2C)cn1C
InChIInChI=1S/C31H30F3N7O3/c1-40-18-24(15-25(40)29(43)37-14-13-27(35)36)39-30(44)26-16-23(17-41(26)2)38-28(42)21-9-5-19(6-10-21)3-4-20-7-11-22(12-8-20)31(32,33)34/h3-12,15-18H,13-14H2,1-2H3,(H3,35,36)(H,37,43)(H,38,42)(H,39,44)/b4-3+
InChIKeyQTILHTXGGVPPME-ONEGZZNKSA-N
XLogP5.11
TPSA147.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.62
LogP ≤ 55.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The IUPAC name of N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide (CID 155547303) is N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide.
What is the SMILES notation for N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The canonical SMILES for N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc(C(F)(F)F)cc4)cc3)cn2C)cn1C.
What is the InChIKey of N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The InChIKey is QTILHTXGGVPPME-ONEGZZNKSA-N. The full InChI is InChI=1S/C31H30F3N7O3/c1-40-18-24(15-25(40)29(43)37-14-13-27(35)36)39-30(44)26-16-23(17-41(26)2)38-28(42)21-9-5-19(6-10-21)3-4-20-7-11-22(12-8-20)31(32,33)34/h3-12,15-18H,13-14H2,1-2H3,(H3,35,36)(H,37,43)(H,38,42)(H,39,44)/b4-3+.
What are the key properties of N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide?
N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide has a molecular weight of 605.62 g/mol, XLogP of 5.11, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide is sourced from PubChem (CID 155547303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).