(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide;methanesulfonic acid

C33H30Cl2FN7O6S — CID 171350955

IUPAC(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.C[C@H](NC(=O)c1cnc2n1[C@](C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)c(F)c(Cl)c1)C(=O)NC1(c2ccccn2)CC1
InChIInChI=1S/C32H26Cl2FN7O3.CH4O3S/c1-18(27(43)40-32(10-11-32)25-5-3-4-12-37-25)39-28(44)24-17-38-30-41(21-13-22(33)26(35)23(34)14-21)29(45)31(2,42(24)30)15-19-6-8-20(16-36)9-7-19;1-5(2,3)4/h3-9,12-14,17-18H,10-11,15H2,1-2H3,(H,39,44)(H,40,43);1H3,(H,2,3,4)/t18-,31+;/m0./s1
InChIKeyKHEGOTBQRLCTGP-HKGAUALPSA-N
MW742.62 g/mol
LogP4.66
Rot. Bonds8

About (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide;methanesulfonic acid

(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide;methanesulfonic acid (PubChem CID 171350955) has the molecular formula C33H30Cl2FN7O6S and a molecular weight of 742.62 g/mol. Its IUPAC name is (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide;methanesulfonic acid
PubChem CID171350955
Molecular FormulaC33H30Cl2FN7O6S
Molecular Weight742.62 g/mol
Exact Mass741.13
IUPAC Name(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.C[C@H](NC(=O)c1cnc2n1[C@](C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)c(F)c(Cl)c1)C(=O)NC1(c2ccccn2)CC1
InChIInChI=1S/C32H26Cl2FN7O3.CH4O3S/c1-18(27(43)40-32(10-11-32)25-5-3-4-12-37-25)39-28(44)24-17-38-30-41(21-13-22(33)26(35)23(34)14-21)29(45)31(2,42(24)30)15-19-6-8-20(16-36)9-7-19;1-5(2,3)4/h3-9,12-14,17-18H,10-11,15H2,1-2H3,(H,39,44)(H,40,43);1H3,(H,2,3,4)/t18-,31+;/m0./s1
InChIKeyKHEGOTBQRLCTGP-HKGAUALPSA-N
XLogP4.66
TPSA187.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.62
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide;methanesulfonic acid?
The IUPAC name of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide;methanesulfonic acid (CID 171350955) is (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide;methanesulfonic acid.
What is the SMILES notation for (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide;methanesulfonic acid?
The canonical SMILES for (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide;methanesulfonic acid is CS(=O)(=O)O.C[C@H](NC(=O)c1cnc2n1[C@](C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)c(F)c(Cl)c1)C(=O)NC1(c2ccccn2)CC1.
What is the InChIKey of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide;methanesulfonic acid?
The InChIKey is KHEGOTBQRLCTGP-HKGAUALPSA-N. The full InChI is InChI=1S/C32H26Cl2FN7O3.CH4O3S/c1-18(27(43)40-32(10-11-32)25-5-3-4-12-37-25)39-28(44)24-17-38-30-41(21-13-22(33)26(35)23(34)14-21)29(45)31(2,42(24)30)15-19-6-8-20(16-36)9-7-19;1-5(2,3)4/h3-9,12-14,17-18H,10-11,15H2,1-2H3,(H,39,44)(H,40,43);1H3,(H,2,3,4)/t18-,31+;/m0./s1.
What are the key properties of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide;methanesulfonic acid?
(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide;methanesulfonic acid has a molecular weight of 742.62 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide;methanesulfonic acid is sourced from PubChem (CID 171350955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).