tert-butyl 2-[6-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C41H44F2N6O4 — CID 66620180

IUPACtert-butyl 2-[6-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(C6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)ccc2-3)[nH]1
InChIInChI=1S/C41H44F2N6O4/c1-39(2,3)52-37(50)48-17-7-9-33(48)35-44-22-32(47-35)25-12-15-27-26-14-11-23(19-28(26)41(42,43)29(27)20-25)24-13-16-30-31(21-24)46-36(45-30)34-10-8-18-49(34)38(51)53-40(4,5)6/h11-16,19-22,33-34H,7-10,17-18H2,1-6H3,(H,44,47)(H,45,46)
InChIKeyFGJLOMGMRQHRMN-UHFFFAOYSA-N
MW722.84 g/mol
LogP9.88
Rot. Bonds4

About tert-butyl 2-[6-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[6-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 66620180) has the molecular formula C41H44F2N6O4 and a molecular weight of 722.84 g/mol. Its IUPAC name is tert-butyl 2-[6-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID66620180
Molecular FormulaC41H44F2N6O4
Molecular Weight722.84 g/mol
Exact Mass722.34
IUPAC Nametert-butyl 2-[6-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(C6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)ccc2-3)[nH]1
InChIInChI=1S/C41H44F2N6O4/c1-39(2,3)52-37(50)48-17-7-9-33(48)35-44-22-32(47-35)25-12-15-27-26-14-11-23(19-28(26)41(42,43)29(27)20-25)24-13-16-30-31(21-24)46-36(45-30)34-10-8-18-49(34)38(51)53-40(4,5)6/h11-16,19-22,33-34H,7-10,17-18H2,1-6H3,(H,44,47)(H,45,46)
InChIKeyFGJLOMGMRQHRMN-UHFFFAOYSA-N
XLogP9.88
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.84
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[6-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 66620180) is tert-butyl 2-[6-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(C6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)ccc2-3)[nH]1.
What is the InChIKey of tert-butyl 2-[6-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is FGJLOMGMRQHRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F2N6O4/c1-39(2,3)52-37(50)48-17-7-9-33(48)35-44-22-32(47-35)25-12-15-27-26-14-11-23(19-28(26)41(42,43)29(27)20-25)24-13-16-30-31(21-24)46-36(45-30)34-10-8-18-49(34)38(51)53-40(4,5)6/h11-16,19-22,33-34H,7-10,17-18H2,1-6H3,(H,44,47)(H,45,46).
What are the key properties of tert-butyl 2-[6-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[6-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 722.84 g/mol, XLogP of 9.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66620180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).