ethyl 3-[[(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate

C26H33F3N4O4 — CID 164550890

IUPACethyl 3-[[(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C)(NC(=O)[C@@H]2CCc3c(-c4cc(OC(F)F)ccc4F)nn(C(C)C)c3C2)C1
InChIInChI=1S/C26H33F3N4O4/c1-5-36-25(35)32-11-10-26(4,14-32)30-23(34)16-6-8-18-21(12-16)33(15(2)3)31-22(18)19-13-17(37-24(28)29)7-9-20(19)27/h7,9,13,15-16,24H,5-6,8,10-12,14H2,1-4H3,(H,30,34)/t16-,26?/m1/s1
InChIKeyIQKDMFYOVRSHQA-DIERRCTGSA-N
MW522.57 g/mol
LogP4.71
Rot. Bonds7

About ethyl 3-[[(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate

ethyl 3-[[(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate (PubChem CID 164550890) has the molecular formula C26H33F3N4O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is ethyl 3-[[(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate
PubChem CID164550890
Molecular FormulaC26H33F3N4O4
Molecular Weight522.57 g/mol
Exact Mass522.25
IUPAC Nameethyl 3-[[(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C)(NC(=O)[C@@H]2CCc3c(-c4cc(OC(F)F)ccc4F)nn(C(C)C)c3C2)C1
InChIInChI=1S/C26H33F3N4O4/c1-5-36-25(35)32-11-10-26(4,14-32)30-23(34)16-6-8-18-21(12-16)33(15(2)3)31-22(18)19-13-17(37-24(28)29)7-9-20(19)27/h7,9,13,15-16,24H,5-6,8,10-12,14H2,1-4H3,(H,30,34)/t16-,26?/m1/s1
InChIKeyIQKDMFYOVRSHQA-DIERRCTGSA-N
XLogP4.71
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-[[(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate (CID 164550890) is ethyl 3-[[(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[[(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-[[(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate is CCOC(=O)N1CCC(C)(NC(=O)[C@@H]2CCc3c(-c4cc(OC(F)F)ccc4F)nn(C(C)C)c3C2)C1.
What is the InChIKey of ethyl 3-[[(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is IQKDMFYOVRSHQA-DIERRCTGSA-N. The full InChI is InChI=1S/C26H33F3N4O4/c1-5-36-25(35)32-11-10-26(4,14-32)30-23(34)16-6-8-18-21(12-16)33(15(2)3)31-22(18)19-13-17(37-24(28)29)7-9-20(19)27/h7,9,13,15-16,24H,5-6,8,10-12,14H2,1-4H3,(H,30,34)/t16-,26?/m1/s1.
What are the key properties of ethyl 3-[[(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate?
ethyl 3-[[(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 522.57 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 164550890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).