3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide;prop-2-enoyl chloride

C62H57ClN16O6 — CID 167624231

IUPAC3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.[C-]#[N+]c1ccc(-c2ccnc(NC(=O)c3ccc(-c4nc([C@@H]5CCCCN5)n(N)c4C(N)=O)cc3)c2)cc1.[C-]#[N+]c1ccc(-c2ccnc(NC(=O)c3ccc(-c4nc([C@@H]5CCCCN5C(=O)C=C)n(N)c4C(N)=O)cc3)c2)cc1
InChIInChI=1S/C31H28N8O3.C28H26N8O2.C3H3ClO/c1-3-26(40)38-17-5-4-6-24(38)30-37-27(28(29(32)41)39(30)33)20-7-9-21(10-8-20)31(42)36-25-18-22(15-16-35-25)19-11-13-23(34-2)14-12-19;1-31-21-11-9-17(10-12-21)20-13-15-33-23(16-20)34-28(38)19-7-5-18(6-8-19)24-25(26(29)37)36(30)27(35-24)22-4-2-3-14-32-22;1-2-3(4)5/h3,7-16,18,24H,1,4-6,17,33H2,(H2,32,41)(H,35,36,42);5-13,15-16,22,32H,2-4,14,30H2,(H2,29,37)(H,33,34,38);2H,1H2/t24-;22-;/m00./s1
InChIKeyMWFJWAIPYUPNEO-XXZSVDGWSA-N
MW1157.70 g/mol
LogP9.45
Rot. Bonds14

About 3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide;prop-2-enoyl chloride

3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide;prop-2-enoyl chloride (PubChem CID 167624231) has the molecular formula C62H57ClN16O6 and a molecular weight of 1157.70 g/mol. Its IUPAC name is 3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide;prop-2-enoyl chloride
PubChem CID167624231
Molecular FormulaC62H57ClN16O6
Molecular Weight1157.70 g/mol
Exact Mass1156.43
IUPAC Name3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.[C-]#[N+]c1ccc(-c2ccnc(NC(=O)c3ccc(-c4nc([C@@H]5CCCCN5)n(N)c4C(N)=O)cc3)c2)cc1.[C-]#[N+]c1ccc(-c2ccnc(NC(=O)c3ccc(-c4nc([C@@H]5CCCCN5C(=O)C=C)n(N)c4C(N)=O)cc3)c2)cc1
InChIInChI=1S/C31H28N8O3.C28H26N8O2.C3H3ClO/c1-3-26(40)38-17-5-4-6-24(38)30-37-27(28(29(32)41)39(30)33)20-7-9-21(10-8-20)31(42)36-25-18-22(15-16-35-25)19-11-13-23(34-2)14-12-19;1-31-21-11-9-17(10-12-21)20-13-15-33-23(16-20)34-28(38)19-7-5-18(6-8-19)24-25(26(29)37)36(30)27(35-24)22-4-2-3-14-32-22;1-2-3(4)5/h3,7-16,18,24H,1,4-6,17,33H2,(H2,32,41)(H,35,36,42);5-13,15-16,22,32H,2-4,14,30H2,(H2,29,37)(H,33,34,38);2H,1H2/t24-;22-;/m00./s1
InChIKeyMWFJWAIPYUPNEO-XXZSVDGWSA-N
XLogP9.45
TPSA315.97 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001157.70
LogP ≤ 59.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide;prop-2-enoyl chloride with MolForge

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Related Compounds

3-amino-2-[(2S)-piperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;prop-2-enoyl chloride
CID 167628736
3-amino-5-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 167586623
3-amino-2-(1-prop-2-enoylpiperidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307452
3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide
CID 155307277
3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;3-methylbut-2-enoyl chloride
CID 167627471
3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide
CID 155307291
3-amino-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]-2-piperidin-2-ylimidazole-4-carboxamide
CID 175080909
3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazole-4-carboxamide
CID 155286825
3-amino-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]-2-pyrrolidin-2-ylimidazole-4-carboxamide
CID 175076082
3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
CID 167559017
3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307725
(2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid
CID 175072796

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide;prop-2-enoyl chloride?
The IUPAC name of 3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide;prop-2-enoyl chloride (CID 167624231) is 3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide;prop-2-enoyl chloride.
What is the SMILES notation for 3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide;prop-2-enoyl chloride?
The canonical SMILES for 3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide;prop-2-enoyl chloride is C=CC(=O)Cl.[C-]#[N+]c1ccc(-c2ccnc(NC(=O)c3ccc(-c4nc([C@@H]5CCCCN5)n(N)c4C(N)=O)cc3)c2)cc1.[C-]#[N+]c1ccc(-c2ccnc(NC(=O)c3ccc(-c4nc([C@@H]5CCCCN5C(=O)C=C)n(N)c4C(N)=O)cc3)c2)cc1.
What is the InChIKey of 3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide;prop-2-enoyl chloride?
The InChIKey is MWFJWAIPYUPNEO-XXZSVDGWSA-N. The full InChI is InChI=1S/C31H28N8O3.C28H26N8O2.C3H3ClO/c1-3-26(40)38-17-5-4-6-24(38)30-37-27(28(29(32)41)39(30)33)20-7-9-21(10-8-20)31(42)36-25-18-22(15-16-35-25)19-11-13-23(34-2)14-12-19;1-31-21-11-9-17(10-12-21)20-13-15-33-23(16-20)34-28(38)19-7-5-18(6-8-19)24-25(26(29)37)36(30)27(35-24)22-4-2-3-14-32-22;1-2-3(4)5/h3,7-16,18,24H,1,4-6,17,33H2,(H2,32,41)(H,35,36,42);5-13,15-16,22,32H,2-4,14,30H2,(H2,29,37)(H,33,34,38);2H,1H2/t24-;22-;/m00./s1.
What are the key properties of 3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide;prop-2-enoyl chloride?
3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide;prop-2-enoyl chloride has a molecular weight of 1157.70 g/mol, XLogP of 9.45, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide;prop-2-enoyl chloride is sourced from PubChem (CID 167624231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).