methyl N-[6-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-benzimidazol-2-yl]carbamate

C22H21FN6O5S — CID 91253121

IUPACmethyl N-[6-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(S(=O)(=O)N3CC=C(NOCc4ccc(F)c(C#N)c4)CC3)cc2[nH]1
InChIInChI=1S/C22H21FN6O5S/c1-33-22(30)27-21-25-19-5-3-17(11-20(19)26-21)35(31,32)29-8-6-16(7-9-29)28-34-13-14-2-4-18(23)15(10-14)12-24/h2-6,10-11,28H,7-9,13H2,1H3,(H2,25,26,27,30)
InChIKeyFJZKNYWSQMIHPI-UHFFFAOYSA-N
MW500.51 g/mol
LogP2.75
Rot. Bonds7

About methyl N-[6-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 91253121) has the molecular formula C22H21FN6O5S and a molecular weight of 500.51 g/mol. Its IUPAC name is methyl N-[6-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-benzimidazol-2-yl]carbamate
PubChem CID91253121
Molecular FormulaC22H21FN6O5S
Molecular Weight500.51 g/mol
Exact Mass500.13
IUPAC Namemethyl N-[6-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(S(=O)(=O)N3CC=C(NOCc4ccc(F)c(C#N)c4)CC3)cc2[nH]1
InChIInChI=1S/C22H21FN6O5S/c1-33-22(30)27-21-25-19-5-3-17(11-20(19)26-21)35(31,32)29-8-6-16(7-9-29)28-34-13-14-2-4-18(23)15(10-14)12-24/h2-6,10-11,28H,7-9,13H2,1H3,(H2,25,26,27,30)
InChIKeyFJZKNYWSQMIHPI-UHFFFAOYSA-N
XLogP2.75
TPSA149.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-benzimidazol-2-yl]carbamate (CID 91253121) is methyl N-[6-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(S(=O)(=O)N3CC=C(NOCc4ccc(F)c(C#N)c4)CC3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is FJZKNYWSQMIHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O5S/c1-33-22(30)27-21-25-19-5-3-17(11-20(19)26-21)35(31,32)29-8-6-16(7-9-29)28-34-13-14-2-4-18(23)15(10-14)12-24/h2-6,10-11,28H,7-9,13H2,1H3,(H2,25,26,27,30).
What are the key properties of methyl N-[6-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 500.51 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 91253121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).