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

C54H63ClN14O6 — CID 167627471

IUPAC3-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
SMILESCC(C)=CC(=O)Cl.CCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4)n(N)c3C(N)=O)cc2)c1.CCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4C(=O)C=C(C)C)n(N)c3C(N)=O)cc2)c1
InChIInChI=1S/C27H31N7O3.C22H25N7O2.C5H7ClO/c1-4-17-11-12-30-21(15-17)31-27(37)19-9-7-18(8-10-19)23-24(25(28)36)34(29)26(32-23)20-6-5-13-33(20)22(35)14-16(2)3;1-2-13-9-11-26-17(12-13)27-22(31)15-7-5-14(6-8-15)18-19(20(23)30)29(24)21(28-18)16-4-3-10-25-16;1-4(2)3-5(6)7/h7-12,14-15,20H,4-6,13,29H2,1-3H3,(H2,28,36)(H,30,31,37);5-9,11-12,16,25H,2-4,10,24H2,1H3,(H2,23,30)(H,26,27,31);3H,1-2H3/t20-;16-;/m00./s1
InChIKeyNHVFZAUHZZTNFG-MMNYYIRNSA-N
MW1039.64 g/mol
LogP6.92
Rot. Bonds14

About 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

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 (PubChem CID 167627471) has the molecular formula C54H63ClN14O6 and a molecular weight of 1039.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID167627471
Molecular FormulaC54H63ClN14O6
Molecular Weight1039.64 g/mol
Exact Mass1038.47
IUPAC Name3-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
SMILESCC(C)=CC(=O)Cl.CCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4)n(N)c3C(N)=O)cc2)c1.CCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4C(=O)C=C(C)C)n(N)c3C(N)=O)cc2)c1
InChIInChI=1S/C27H31N7O3.C22H25N7O2.C5H7ClO/c1-4-17-11-12-30-21(15-17)31-27(37)19-9-7-18(8-10-19)23-24(25(28)36)34(29)26(32-23)20-6-5-13-33(20)22(35)14-16(2)3;1-2-13-9-11-26-17(12-13)27-22(31)15-7-5-14(6-8-15)18-19(20(23)30)29(24)21(28-18)16-4-3-10-25-16;1-4(2)3-5(6)7/h7-12,14-15,20H,4-6,13,29H2,1-3H3,(H2,28,36)(H,30,31,37);5-9,11-12,16,25H,2-4,10,24H2,1H3,(H2,23,30)(H,26,27,31);3H,1-2H3/t20-;16-;/m00./s1
InChIKeyNHVFZAUHZZTNFG-MMNYYIRNSA-N
XLogP6.92
TPSA307.25 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001039.64
LogP ≤ 56.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=CC(=O)Cl.CCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4)n(N)c3C(N)=O)cc2)c1.CCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4C(=O)C=C(C)C)n(N)c3C(N)=O)cc2)c1.
What is the InChIKey of 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?
The InChIKey is NHVFZAUHZZTNFG-MMNYYIRNSA-N. The full InChI is InChI=1S/C27H31N7O3.C22H25N7O2.C5H7ClO/c1-4-17-11-12-30-21(15-17)31-27(37)19-9-7-18(8-10-19)23-24(25(28)36)34(29)26(32-23)20-6-5-13-33(20)22(35)14-16(2)3;1-2-13-9-11-26-17(12-13)27-22(31)15-7-5-14(6-8-15)18-19(20(23)30)29(24)21(28-18)16-4-3-10-25-16;1-4(2)3-5(6)7/h7-12,14-15,20H,4-6,13,29H2,1-3H3,(H2,28,36)(H,30,31,37);5-9,11-12,16,25H,2-4,10,24H2,1H3,(H2,23,30)(H,26,27,31);3H,1-2H3/t20-;16-;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 1039.64 g/mol, XLogP of 6.92, 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-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 is sourced from PubChem (CID 167627471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).