2-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-methyl-4-(trifluoromethyl)indazol-6-yl]phenyl]ethyl-methylcarbamic acid

C30H27F4N7O3S — CID 174192111

About 2-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-methyl-4-(trifluoromethyl)indazol-6-yl]phenyl]ethyl-methylcarbamic acid

2-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-methyl-4-(trifluoromethyl)indazol-6-yl]phenyl]ethyl-methylcarbamic acid (PubChem CID 174192111) has the molecular formula C30H27F4N7O3S and a molecular weight of 641.65 g/mol. Its IUPAC name is 2-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-methyl-4-(trifluoromethyl)indazol-6-yl]phenyl]ethyl-methylcarbamic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-methyl-4-(trifluoromethyl)indazol-6-yl]phenyl]ethyl-methylcarbamic acid
• PubChem CID: 174192111
• Molecular Formula: C30H27F4N7O3S
• Molecular Weight: 641.65 g/mol
• Exact Mass: 641.18
• IUPAC Name: 2-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-methyl-4-(trifluoromethyl)indazol-6-yl]phenyl]ethyl-methylcarbamic acid
• SMILES: Cc1c(-c2ccc(CCN(C)C(=O)O)cc2)cc(C(F)(F)F)c2cn(C(C(=O)Nc3nccs3)c3ncn4c3C[C@@H](F)C4)nc12
• InChI: InChI=1S/C30H27F4N7O3S/c1-16-20(18-5-3-17(4-6-18)7-9-39(2)29(43)44)12-22(30(32,33)34)21-14-41(38-24(16)21)26(27(42)37-28-35-8-10-45-28)25-23-11-19(31)13-40(23)15-36-25/h3-6,8,10,12,14-15,19,26H,7,9,11,13H2,1-2H3,(H,43,44)(H,35,37,42)/t19-,26?/m1/s1
• InChIKey: LFHJTAUEOIVTAL-ICCFGIFFSA-N
• XLogP: 5.96
• TPSA: 118.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.65
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-methyl-4-(trifluoromethyl)indazol-6-yl]phenyl]ethyl-methylcarbamic acid?

The IUPAC name of 2-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-methyl-4-(trifluoromethyl)indazol-6-yl]phenyl]ethyl-methylcarbamic acid (CID 174192111) is 2-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-methyl-4-(trifluoromethyl)indazol-6-yl]phenyl]ethyl-methylcarbamic acid.

What is the SMILES notation for 2-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-methyl-4-(trifluoromethyl)indazol-6-yl]phenyl]ethyl-methylcarbamic acid?

The canonical SMILES for 2-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-methyl-4-(trifluoromethyl)indazol-6-yl]phenyl]ethyl-methylcarbamic acid is Cc1c(-c2ccc(CCN(C)C(=O)O)cc2)cc(C(F)(F)F)c2cn(C(C(=O)Nc3nccs3)c3ncn4c3C[C@@H](F)C4)nc12.

What is the InChIKey of 2-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-methyl-4-(trifluoromethyl)indazol-6-yl]phenyl]ethyl-methylcarbamic acid?

The InChIKey is LFHJTAUEOIVTAL-ICCFGIFFSA-N. The full InChI is InChI=1S/C30H27F4N7O3S/c1-16-20(18-5-3-17(4-6-18)7-9-39(2)29(43)44)12-22(30(32,33)34)21-14-41(38-24(16)21)26(27(42)37-28-35-8-10-45-28)25-23-11-19(31)13-40(23)15-36-25/h3-6,8,10,12,14-15,19,26H,7,9,11,13H2,1-2H3,(H,43,44)(H,35,37,42)/t19-,26?/m1/s1.

What are the key properties of 2-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-methyl-4-(trifluoromethyl)indazol-6-yl]phenyl]ethyl-methylcarbamic acid?

2-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-methyl-4-(trifluoromethyl)indazol-6-yl]phenyl]ethyl-methylcarbamic acid has a molecular weight of 641.65 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-methyl-4-(trifluoromethyl)indazol-6-yl]phenyl]ethyl-methylcarbamic acid is sourced from PubChem (CID 174192111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).