5-[4-[(Z)-2-amino-4-(2-methoxyethylimino)pent-2-en-3-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone

C36H45ClF2N8O4 — CID 166474391

IUPAC5-[4-[(Z)-2-amino-4-(2-methoxyethylimino)pent-2-en-3-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
SMILESCNc1ccc(C(=O)N2CCN(C(=O)C3CCCN3)CC2)c(Cl)c1.COCC/N=C(C)/C(=C(/C)N)c1ccc(-c2cnc(C=O)n2C)c(F)c1F
InChIInChI=1S/C19H22F2N4O2.C17H23ClN4O2/c1-11(22)17(12(2)23-7-8-27-4)14-6-5-13(18(20)19(14)21)15-9-24-16(10-26)25(15)3;1-19-12-4-5-13(14(18)11-12)16(23)21-7-9-22(10-8-21)17(24)15-3-2-6-20-15/h5-6,9-10H,7-8,22H2,1-4H3;4-5,11,15,19-20H,2-3,6-10H2,1H3/b17-11+,23-12+;
InChIKeyHLMYSBDTUQGXJB-TWTKPHPXSA-N
MW727.26 g/mol
LogP4.39
Rot. Bonds10

About 5-[4-[(Z)-2-amino-4-(2-methoxyethylimino)pent-2-en-3-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone

5-[4-[(Z)-2-amino-4-(2-methoxyethylimino)pent-2-en-3-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone (PubChem CID 166474391) has the molecular formula C36H45ClF2N8O4 and a molecular weight of 727.26 g/mol. Its IUPAC name is 5-[4-[(Z)-2-amino-4-(2-methoxyethylimino)pent-2-en-3-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name5-[4-[(Z)-2-amino-4-(2-methoxyethylimino)pent-2-en-3-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
PubChem CID166474391
Molecular FormulaC36H45ClF2N8O4
Molecular Weight727.26 g/mol
Exact Mass726.32
IUPAC Name5-[4-[(Z)-2-amino-4-(2-methoxyethylimino)pent-2-en-3-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
SMILESCNc1ccc(C(=O)N2CCN(C(=O)C3CCCN3)CC2)c(Cl)c1.COCC/N=C(C)/C(=C(/C)N)c1ccc(-c2cnc(C=O)n2C)c(F)c1F
InChIInChI=1S/C19H22F2N4O2.C17H23ClN4O2/c1-11(22)17(12(2)23-7-8-27-4)14-6-5-13(18(20)19(14)21)15-9-24-16(10-26)25(15)3;1-19-12-4-5-13(14(18)11-12)16(23)21-7-9-22(10-8-21)17(24)15-3-2-6-20-15/h5-6,9-10H,7-8,22H2,1-4H3;4-5,11,15,19-20H,2-3,6-10H2,1H3/b17-11+,23-12+;
InChIKeyHLMYSBDTUQGXJB-TWTKPHPXSA-N
XLogP4.39
TPSA147.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.26
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(Z)-2-amino-4-(2-methoxyethylimino)pent-2-en-3-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The IUPAC name of 5-[4-[(Z)-2-amino-4-(2-methoxyethylimino)pent-2-en-3-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone (CID 166474391) is 5-[4-[(Z)-2-amino-4-(2-methoxyethylimino)pent-2-en-3-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone.
What is the SMILES notation for 5-[4-[(Z)-2-amino-4-(2-methoxyethylimino)pent-2-en-3-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The canonical SMILES for 5-[4-[(Z)-2-amino-4-(2-methoxyethylimino)pent-2-en-3-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone is CNc1ccc(C(=O)N2CCN(C(=O)C3CCCN3)CC2)c(Cl)c1.COCC/N=C(C)/C(=C(/C)N)c1ccc(-c2cnc(C=O)n2C)c(F)c1F.
What is the InChIKey of 5-[4-[(Z)-2-amino-4-(2-methoxyethylimino)pent-2-en-3-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The InChIKey is HLMYSBDTUQGXJB-TWTKPHPXSA-N. The full InChI is InChI=1S/C19H22F2N4O2.C17H23ClN4O2/c1-11(22)17(12(2)23-7-8-27-4)14-6-5-13(18(20)19(14)21)15-9-24-16(10-26)25(15)3;1-19-12-4-5-13(14(18)11-12)16(23)21-7-9-22(10-8-21)17(24)15-3-2-6-20-15/h5-6,9-10H,7-8,22H2,1-4H3;4-5,11,15,19-20H,2-3,6-10H2,1H3/b17-11+,23-12+;.
What are the key properties of 5-[4-[(Z)-2-amino-4-(2-methoxyethylimino)pent-2-en-3-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone?
5-[4-[(Z)-2-amino-4-(2-methoxyethylimino)pent-2-en-3-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone has a molecular weight of 727.26 g/mol, XLogP of 4.39, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(Z)-2-amino-4-(2-methoxyethylimino)pent-2-en-3-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbaldehyde;[4-[2-chloro-4-(methylamino)benzoyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 166474391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).