tert-butyl 4-[4-[4-(difluoromethyl)-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-yloxy)ethyl]-7-methylindazol-6-yl]phenyl]piperazine-1-carboxylate

C35H36F3N7O4S — CID 170671015

About tert-butyl 4-[4-[4-(difluoromethyl)-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-yloxy)ethyl]-7-methylindazol-6-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-(difluoromethyl)-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-yloxy)ethyl]-7-methylindazol-6-yl]phenyl]piperazine-1-carboxylate (PubChem CID 170671015) has the molecular formula C35H36F3N7O4S and a molecular weight of 707.78 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(difluoromethyl)-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-yloxy)ethyl]-7-methylindazol-6-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-(difluoromethyl)-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-yloxy)ethyl]-7-methylindazol-6-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 170671015
• Molecular Formula: C35H36F3N7O4S
• Molecular Weight: 707.78 g/mol
• Exact Mass: 707.25
• IUPAC Name: tert-butyl 4-[4-[4-(difluoromethyl)-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-yloxy)ethyl]-7-methylindazol-6-yl]phenyl]piperazine-1-carboxylate
• SMILES: Cc1c(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc(C(F)F)c2cn(C(C(=O)Oc3nccs3)c3ncn4c3C[C@@H](F)C4)nc12
• InChI: InChI=1S/C35H36F3N7O4S/c1-20-24(21-5-7-23(8-6-21)42-10-12-43(13-11-42)34(47)49-35(2,3)4)16-25(31(37)38)26-18-45(41-28(20)26)30(32(46)48-33-39-9-14-50-33)29-27-15-22(36)17-44(27)19-40-29/h5-9,14,16,18-19,22,30-31H,10-13,15,17H2,1-4H3/t22-,30?/m1/s1
• InChIKey: MOEOHZKRBGUROB-VWRCBCJMSA-N
• XLogP: 6.75
• TPSA: 107.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.78
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(difluoromethyl)-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-yloxy)ethyl]-7-methylindazol-6-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-(difluoromethyl)-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-yloxy)ethyl]-7-methylindazol-6-yl]phenyl]piperazine-1-carboxylate (CID 170671015) is tert-butyl 4-[4-[4-(difluoromethyl)-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-yloxy)ethyl]-7-methylindazol-6-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-(difluoromethyl)-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-yloxy)ethyl]-7-methylindazol-6-yl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-(difluoromethyl)-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-yloxy)ethyl]-7-methylindazol-6-yl]phenyl]piperazine-1-carboxylate is Cc1c(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc(C(F)F)c2cn(C(C(=O)Oc3nccs3)c3ncn4c3C[C@@H](F)C4)nc12.

What is the InChIKey of tert-butyl 4-[4-[4-(difluoromethyl)-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-yloxy)ethyl]-7-methylindazol-6-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is MOEOHZKRBGUROB-VWRCBCJMSA-N. The full InChI is InChI=1S/C35H36F3N7O4S/c1-20-24(21-5-7-23(8-6-21)42-10-12-43(13-11-42)34(47)49-35(2,3)4)16-25(31(37)38)26-18-45(41-28(20)26)30(32(46)48-33-39-9-14-50-33)29-27-15-22(36)17-44(27)19-40-29/h5-9,14,16,18-19,22,30-31H,10-13,15,17H2,1-4H3/t22-,30?/m1/s1.

What are the key properties of tert-butyl 4-[4-[4-(difluoromethyl)-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-yloxy)ethyl]-7-methylindazol-6-yl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[4-(difluoromethyl)-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-yloxy)ethyl]-7-methylindazol-6-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 707.78 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-(difluoromethyl)-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-yloxy)ethyl]-7-methylindazol-6-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 170671015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).