(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

C32H26Cl2FN7O3 — CID 58431184

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
SMILESC[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/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/h3-9,12-14,17-18H,10-11,15H2,1-2H3,(H,39,44)(H,40,43)/t18-,31+/m0/s1
InChIKeyJZTTUZXIQIRVAB-FZEVHQGJSA-N
MW646.51 g/mol
LogP5.16
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

(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 (PubChem CID 58431184) has the molecular formula C32H26Cl2FN7O3 and a molecular weight of 646.51 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.

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
PubChem CID58431184
Molecular FormulaC32H26Cl2FN7O3
Molecular Weight646.51 g/mol
Exact Mass645.15
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
SMILESC[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/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/h3-9,12-14,17-18H,10-11,15H2,1-2H3,(H,39,44)(H,40,43)/t18-,31+/m0/s1
InChIKeyJZTTUZXIQIRVAB-FZEVHQGJSA-N
XLogP5.16
TPSA133.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.51
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3-chloro-2-fluorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-2-fluorobenzonitrile
CID 86767012
2-(2-amino-4-pyridinyl)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71680282
6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(2-fluoropyridin-3-yl)-1-methyl-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one
CID 86567505
US10626103, Example 81
CID 118626688
(5R)-5-[(4-cyanophenyl)methyl]-N-[1-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)cyclopropyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
CID 155554081
5-(4-(4-Chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-6-oxo-1-propyl-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-2-yl)nicotinonitrile
CID 86567637
8-(3-chlorophenyl)-1,3-dimethyl-7-(4-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
CID 5302391
4-[5-(3-chloro-2-fluorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
CID 89714841
4-[5-(3-chloro-4-fluorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
CID 89715016
[(E)-5-[[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]amino]-5-(methylamino)pent-4-en-2-ylidene]azanium
CID 163673445
(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
(R)-5-(4-Cyano-benzyl)-7-(3,5-dichloro-4-fluoro-phenyl)-5-methyl-6-oxo-6,7-dihydro-5H-imidazo[1,2-a]imidazole-3-carboxylic acid((1S,2R)-1-{1-[5-(1,3-dimethyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-cyclopropylcarbamoyl}-2-hydroxy-propyl)-amide
CID 49832099

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?
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 (CID 58431184) 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.
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?
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 is 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?
The InChIKey is JZTTUZXIQIRVAB-FZEVHQGJSA-N. The full InChI is InChI=1S/C32H26Cl2FN7O3/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/h3-9,12-14,17-18H,10-11,15H2,1-2H3,(H,39,44)(H,40,43)/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?
(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 has a molecular weight of 646.51 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 58431184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).