ethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-methylsulfonylpyrrolidine-3-carboxylate

C23H33FN4O4S — CID 142620726

IUPACethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-methylsulfonylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(S(C)(=O)=O)CC1c1ccc2[nH]c([C@@H](N)C3CCC(C)CC3)nc2c1F
InChIInChI=1S/C23H33FN4O4S/c1-4-32-23(29)17-12-28(33(3,30)31)11-16(17)15-9-10-18-21(19(15)24)27-22(26-18)20(25)14-7-5-13(2)6-8-14/h9-10,13-14,16-17,20H,4-8,11-12,25H2,1-3H3,(H,26,27)/t13?,14?,16?,17?,20-/m0/s1
InChIKeyPKJLKQOMPGKCOC-JUZXONKQSA-N
MW480.61 g/mol
LogP3.07
Rot. Bonds6

About ethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-methylsulfonylpyrrolidine-3-carboxylate

ethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-methylsulfonylpyrrolidine-3-carboxylate (PubChem CID 142620726) has the molecular formula C23H33FN4O4S and a molecular weight of 480.61 g/mol. Its IUPAC name is ethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-methylsulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-methylsulfonylpyrrolidine-3-carboxylate
PubChem CID142620726
Molecular FormulaC23H33FN4O4S
Molecular Weight480.61 g/mol
Exact Mass480.22
IUPAC Nameethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-methylsulfonylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(S(C)(=O)=O)CC1c1ccc2[nH]c([C@@H](N)C3CCC(C)CC3)nc2c1F
InChIInChI=1S/C23H33FN4O4S/c1-4-32-23(29)17-12-28(33(3,30)31)11-16(17)15-9-10-18-21(19(15)24)27-22(26-18)20(25)14-7-5-13(2)6-8-14/h9-10,13-14,16-17,20H,4-8,11-12,25H2,1-3H3,(H,26,27)/t13?,14?,16?,17?,20-/m0/s1
InChIKeyPKJLKQOMPGKCOC-JUZXONKQSA-N
XLogP3.07
TPSA118.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-methylsulfonylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-methylsulfonylpyrrolidine-3-carboxylate (CID 142620726) is ethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-methylsulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-methylsulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-methylsulfonylpyrrolidine-3-carboxylate is CCOC(=O)C1CN(S(C)(=O)=O)CC1c1ccc2[nH]c([C@@H](N)C3CCC(C)CC3)nc2c1F.
What is the InChIKey of ethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-methylsulfonylpyrrolidine-3-carboxylate?
The InChIKey is PKJLKQOMPGKCOC-JUZXONKQSA-N. The full InChI is InChI=1S/C23H33FN4O4S/c1-4-32-23(29)17-12-28(33(3,30)31)11-16(17)15-9-10-18-21(19(15)24)27-22(26-18)20(25)14-7-5-13(2)6-8-14/h9-10,13-14,16-17,20H,4-8,11-12,25H2,1-3H3,(H,26,27)/t13?,14?,16?,17?,20-/m0/s1.
What are the key properties of ethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-methylsulfonylpyrrolidine-3-carboxylate?
ethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-methylsulfonylpyrrolidine-3-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-methylsulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 142620726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).