1-O-tert-butyl 3-O-ethyl 4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1,3-dicarboxylate

C33H43FN6O5 — CID 142620597

IUPAC1-O-tert-butyl 3-O-ethyl 4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccc3[nH]c([C@@H](NC(=O)c4ccnn4CC)C4CCC(C)CC4)nc3c2F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H43FN6O5/c1-7-40-25(15-16-35-40)30(41)38-27(20-11-9-19(3)10-12-20)29-36-24-14-13-21(26(34)28(24)37-29)22-17-39(32(43)45-33(4,5)6)18-23(22)31(42)44-8-2/h13-16,19-20,27H,7-12,17-18H2,1-6H3,(H,36,37)(H,38,41)/t19?,20?,27-/m0/s1
InChIKeyVQGUJLVJIILCKO-IRQSHYTFSA-N
MW622.74 g/mol
LogP5.78
Rot. Bonds8

About 1-O-tert-butyl 3-O-ethyl 4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1,3-dicarboxylate (PubChem CID 142620597) has the molecular formula C33H43FN6O5 and a molecular weight of 622.74 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1,3-dicarboxylate
PubChem CID142620597
Molecular FormulaC33H43FN6O5
Molecular Weight622.74 g/mol
Exact Mass622.33
IUPAC Name1-O-tert-butyl 3-O-ethyl 4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccc3[nH]c([C@@H](NC(=O)c4ccnn4CC)C4CCC(C)CC4)nc3c2F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H43FN6O5/c1-7-40-25(15-16-35-40)30(41)38-27(20-11-9-19(3)10-12-20)29-36-24-14-13-21(26(34)28(24)37-29)22-17-39(32(43)45-33(4,5)6)18-23(22)31(42)44-8-2/h13-16,19-20,27H,7-12,17-18H2,1-6H3,(H,36,37)(H,38,41)/t19?,20?,27-/m0/s1
InChIKeyVQGUJLVJIILCKO-IRQSHYTFSA-N
XLogP5.78
TPSA131.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.74
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1,3-dicarboxylate (CID 142620597) is 1-O-tert-butyl 3-O-ethyl 4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1,3-dicarboxylate is CCOC(=O)C1=C(c2ccc3[nH]c([C@@H](NC(=O)c4ccnn4CC)C4CCC(C)CC4)nc3c2F)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1,3-dicarboxylate?
The InChIKey is VQGUJLVJIILCKO-IRQSHYTFSA-N. The full InChI is InChI=1S/C33H43FN6O5/c1-7-40-25(15-16-35-40)30(41)38-27(20-11-9-19(3)10-12-20)29-36-24-14-13-21(26(34)28(24)37-29)22-17-39(32(43)45-33(4,5)6)18-23(22)31(42)44-8-2/h13-16,19-20,27H,7-12,17-18H2,1-6H3,(H,36,37)(H,38,41)/t19?,20?,27-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1,3-dicarboxylate has a molecular weight of 622.74 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1,3-dicarboxylate is sourced from PubChem (CID 142620597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).