2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]acetic acid;2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-(4-fluorophenyl)acetamide

C36H28F3N7O5 — CID 159076714

IUPAC2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]acetic acid;2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-(4-fluorophenyl)acetamide
SMILESN#Cc1ccc([C@H]2C[C@](O)(CC(=O)Nc3ccc(F)cc3)c3cncn32)c(F)c1.N#Cc1ccc([C@H]2C[C@](O)(CC(=O)O)c3cncn32)c(F)c1
InChIInChI=1S/C21H16F2N4O2.C15H12FN3O3/c22-14-2-4-15(5-3-14)26-20(28)9-21(29)8-18(27-12-25-11-19(21)27)16-6-1-13(10-24)7-17(16)23;16-11-3-9(6-17)1-2-10(11)12-4-15(22,5-14(20)21)13-7-18-8-19(12)13/h1-7,11-12,18,29H,8-9H2,(H,26,28);1-3,7-8,12,22H,4-5H2,(H,20,21)/t18-,21+;12-,15+/m11/s1
InChIKeyKAIMSPDZTUOJSK-YODWBEQISA-N
MW695.66 g/mol
LogP4.79
Rot. Bonds7

About 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]acetic acid;2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-(4-fluorophenyl)acetamide

2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]acetic acid;2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 159076714) has the molecular formula C36H28F3N7O5 and a molecular weight of 695.66 g/mol. Its IUPAC name is 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]acetic acid;2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]acetic acid;2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-(4-fluorophenyl)acetamide
PubChem CID159076714
Molecular FormulaC36H28F3N7O5
Molecular Weight695.66 g/mol
Exact Mass695.21
IUPAC Name2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]acetic acid;2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-(4-fluorophenyl)acetamide
SMILESN#Cc1ccc([C@H]2C[C@](O)(CC(=O)Nc3ccc(F)cc3)c3cncn32)c(F)c1.N#Cc1ccc([C@H]2C[C@](O)(CC(=O)O)c3cncn32)c(F)c1
InChIInChI=1S/C21H16F2N4O2.C15H12FN3O3/c22-14-2-4-15(5-3-14)26-20(28)9-21(29)8-18(27-12-25-11-19(21)27)16-6-1-13(10-24)7-17(16)23;16-11-3-9(6-17)1-2-10(11)12-4-15(22,5-14(20)21)13-7-18-8-19(12)13/h1-7,11-12,18,29H,8-9H2,(H,26,28);1-3,7-8,12,22H,4-5H2,(H,20,21)/t18-,21+;12-,15+/m11/s1
InChIKeyKAIMSPDZTUOJSK-YODWBEQISA-N
XLogP4.79
TPSA190.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.66
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]acetic acid;2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-(4-fluorophenyl)acetamide with MolForge

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Related Compounds

2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 89434593
3-fluoro-4-[7-hydroxy-7-(2-phenylethyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 75965748
3-fluoro-4-(7-hydroxy-7-phenyl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl)benzonitrile
CID 123855462
3-fluoro-4-[(5R,7S)-7-[3-(3-fluorophenyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 89432575
3-fluoro-4-[(5R,7S)-7-hydroxy-7-pyridin-2-yl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 89432525
3-fluoro-4-[7-hydroxy-7-[4-(trifluoromethyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 123212476
3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-[3-(trifluoromethyl)phenyl]phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 89432519
4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;phosphoric acid
CID 129317926
3-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 71293803
3-fluoro-4-[(5R)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 67216150
N-(4-cyanophenyl)-N'-(5-fluoro-2-pyridinyl)propanediamide
CID 138582553
[2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate
CID 126208095

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]acetic acid;2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]acetic acid;2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-(4-fluorophenyl)acetamide (CID 159076714) is 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]acetic acid;2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]acetic acid;2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]acetic acid;2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-(4-fluorophenyl)acetamide is N#Cc1ccc([C@H]2C[C@](O)(CC(=O)Nc3ccc(F)cc3)c3cncn32)c(F)c1.N#Cc1ccc([C@H]2C[C@](O)(CC(=O)O)c3cncn32)c(F)c1.
What is the InChIKey of 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]acetic acid;2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is KAIMSPDZTUOJSK-YODWBEQISA-N. The full InChI is InChI=1S/C21H16F2N4O2.C15H12FN3O3/c22-14-2-4-15(5-3-14)26-20(28)9-21(29)8-18(27-12-25-11-19(21)27)16-6-1-13(10-24)7-17(16)23;16-11-3-9(6-17)1-2-10(11)12-4-15(22,5-14(20)21)13-7-18-8-19(12)13/h1-7,11-12,18,29H,8-9H2,(H,26,28);1-3,7-8,12,22H,4-5H2,(H,20,21)/t18-,21+;12-,15+/m11/s1.
What are the key properties of 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]acetic acid;2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-(4-fluorophenyl)acetamide?
2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]acetic acid;2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 695.66 g/mol, XLogP of 4.79, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]acetic acid;2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 159076714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).