2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C28H24F3N7O2S — CID 155413047

IUPAC2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(F)cc(-c3ccc(N4CCOCC4)c(F)c3)cc2n1
InChIInChI=1S/C28H24F3N7O2S/c29-18-12-24-25(33-15-37(24)13-18)26(27(39)34-28-32-3-8-41-28)38-14-19-20(30)10-17(11-22(19)35-38)16-1-2-23(21(31)9-16)36-4-6-40-7-5-36/h1-3,8-11,14-15,18,26H,4-7,12-13H2,(H,32,34,39)/t18-,26?/m1/s1
InChIKeyOTGIDDGUIYPCSE-QOBPCVTDSA-N
MW579.61 g/mol
LogP4.59
Rot. Bonds6

About 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 155413047) has the molecular formula C28H24F3N7O2S and a molecular weight of 579.61 g/mol. Its IUPAC name is 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID155413047
Molecular FormulaC28H24F3N7O2S
Molecular Weight579.61 g/mol
Exact Mass579.17
IUPAC Name2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(F)cc(-c3ccc(N4CCOCC4)c(F)c3)cc2n1
InChIInChI=1S/C28H24F3N7O2S/c29-18-12-24-25(33-15-37(24)13-18)26(27(39)34-28-32-3-8-41-28)38-14-19-20(30)10-17(11-22(19)35-38)16-1-2-23(21(31)9-16)36-4-6-40-7-5-36/h1-3,8-11,14-15,18,26H,4-7,12-13H2,(H,32,34,39)/t18-,26?/m1/s1
InChIKeyOTGIDDGUIYPCSE-QOBPCVTDSA-N
XLogP4.59
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.61
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 155413047) is 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(F)cc(-c3ccc(N4CCOCC4)c(F)c3)cc2n1.
What is the InChIKey of 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is OTGIDDGUIYPCSE-QOBPCVTDSA-N. The full InChI is InChI=1S/C28H24F3N7O2S/c29-18-12-24-25(33-15-37(24)13-18)26(27(39)34-28-32-3-8-41-28)38-14-19-20(30)10-17(11-22(19)35-38)16-1-2-23(21(31)9-16)36-4-6-40-7-5-36/h1-3,8-11,14-15,18,26H,4-7,12-13H2,(H,32,34,39)/t18-,26?/m1/s1.
What are the key properties of 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 579.61 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 155413047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).