(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[(2S)-4-(dimethylamino)-1-oxo-1-[(1-pyrimidin-2-ylcyclopropyl)amino]butan-2-yl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide

C34H32Cl2FN9O3 — CID 58431193

IUPAC(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[(2S)-4-(dimethylamino)-1-oxo-1-[(1-pyrimidin-2-ylcyclopropyl)amino]butan-2-yl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
SMILESCN(C)CC[C@H](NC(=O)c1cnc2n1[C@](C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)c(F)c(Cl)c1)C(=O)NC1(c2ncccn2)CC1
InChIInChI=1S/C34H32Cl2FN9O3/c1-33(17-20-5-7-21(18-38)8-6-20)31(49)45(22-15-23(35)27(37)24(36)16-22)32-41-19-26(46(32)33)29(48)42-25(9-14-44(2)3)28(47)43-34(10-11-34)30-39-12-4-13-40-30/h4-8,12-13,15-16,19,25H,9-11,14,17H2,1-3H3,(H,42,48)(H,43,47)/t25-,33+/m0/s1
InChIKeyUQIJPTBJMFHKKM-OGVWKLGRSA-N
MW704.59 g/mol
LogP4.48
Rot. Bonds11

About (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[(2S)-4-(dimethylamino)-1-oxo-1-[(1-pyrimidin-2-ylcyclopropyl)amino]butan-2-yl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide

(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[(2S)-4-(dimethylamino)-1-oxo-1-[(1-pyrimidin-2-ylcyclopropyl)amino]butan-2-yl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide (PubChem CID 58431193) has the molecular formula C34H32Cl2FN9O3 and a molecular weight of 704.59 g/mol. Its IUPAC name is (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[(2S)-4-(dimethylamino)-1-oxo-1-[(1-pyrimidin-2-ylcyclopropyl)amino]butan-2-yl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[(2S)-4-(dimethylamino)-1-oxo-1-[(1-pyrimidin-2-ylcyclopropyl)amino]butan-2-yl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
PubChem CID58431193
Molecular FormulaC34H32Cl2FN9O3
Molecular Weight704.59 g/mol
Exact Mass703.20
IUPAC Name(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[(2S)-4-(dimethylamino)-1-oxo-1-[(1-pyrimidin-2-ylcyclopropyl)amino]butan-2-yl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
SMILESCN(C)CC[C@H](NC(=O)c1cnc2n1[C@](C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)c(F)c(Cl)c1)C(=O)NC1(c2ncccn2)CC1
InChIInChI=1S/C34H32Cl2FN9O3/c1-33(17-20-5-7-21(18-38)8-6-20)31(49)45(22-15-23(35)27(37)24(36)16-22)32-41-19-26(46(32)33)29(48)42-25(9-14-44(2)3)28(47)43-34(10-11-34)30-39-12-4-13-40-30/h4-8,12-13,15-16,19,25H,9-11,14,17H2,1-3H3,(H,42,48)(H,43,47)/t25-,33+/m0/s1
InChIKeyUQIJPTBJMFHKKM-OGVWKLGRSA-N
XLogP4.48
TPSA149.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.59
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_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)-N-[(2S)-4-(dimethylamino)-1-oxo-1-[(1-pyrimidin-2-ylcyclopropyl)amino]butan-2-yl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide?
The IUPAC name of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[(2S)-4-(dimethylamino)-1-oxo-1-[(1-pyrimidin-2-ylcyclopropyl)amino]butan-2-yl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide (CID 58431193) is (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[(2S)-4-(dimethylamino)-1-oxo-1-[(1-pyrimidin-2-ylcyclopropyl)amino]butan-2-yl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide.
What is the SMILES notation for (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[(2S)-4-(dimethylamino)-1-oxo-1-[(1-pyrimidin-2-ylcyclopropyl)amino]butan-2-yl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide?
The canonical SMILES for (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[(2S)-4-(dimethylamino)-1-oxo-1-[(1-pyrimidin-2-ylcyclopropyl)amino]butan-2-yl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide is CN(C)CC[C@H](NC(=O)c1cnc2n1[C@](C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)c(F)c(Cl)c1)C(=O)NC1(c2ncccn2)CC1.
What is the InChIKey of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[(2S)-4-(dimethylamino)-1-oxo-1-[(1-pyrimidin-2-ylcyclopropyl)amino]butan-2-yl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide?
The InChIKey is UQIJPTBJMFHKKM-OGVWKLGRSA-N. The full InChI is InChI=1S/C34H32Cl2FN9O3/c1-33(17-20-5-7-21(18-38)8-6-20)31(49)45(22-15-23(35)27(37)24(36)16-22)32-41-19-26(46(32)33)29(48)42-25(9-14-44(2)3)28(47)43-34(10-11-34)30-39-12-4-13-40-30/h4-8,12-13,15-16,19,25H,9-11,14,17H2,1-3H3,(H,42,48)(H,43,47)/t25-,33+/m0/s1.
What are the key properties of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[(2S)-4-(dimethylamino)-1-oxo-1-[(1-pyrimidin-2-ylcyclopropyl)amino]butan-2-yl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide?
(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[(2S)-4-(dimethylamino)-1-oxo-1-[(1-pyrimidin-2-ylcyclopropyl)amino]butan-2-yl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide has a molecular weight of 704.59 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 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)-N-[(2S)-4-(dimethylamino)-1-oxo-1-[(1-pyrimidin-2-ylcyclopropyl)amino]butan-2-yl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide is sourced from PubChem (CID 58431193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).