[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 4-fluorobenzoate

C28H31FN4O4S — CID 22861045

IUPAC[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 4-fluorobenzoate
SMILESCc1nc2c(Cc3ccc(S(=O)(=O)N(C)[C@H](COC(=O)c4ccc(F)cc4)CC(C)C)cc3)nccc2[nH]1
InChIInChI=1S/C28H31FN4O4S/c1-18(2)15-23(17-37-28(34)21-7-9-22(29)10-8-21)33(4)38(35,36)24-11-5-20(6-12-24)16-26-27-25(13-14-30-26)31-19(3)32-27/h5-14,18,23H,15-17H2,1-4H3,(H,31,32)/t23-/m0/s1
InChIKeyGIVAIRDKGTXEBF-QHCPKHFHSA-N
MW538.65 g/mol
LogP4.89
Rot. Bonds10

About [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 4-fluorobenzoate

[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 4-fluorobenzoate (PubChem CID 22861045) has the molecular formula C28H31FN4O4S and a molecular weight of 538.65 g/mol. Its IUPAC name is [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 4-fluorobenzoate
PubChem CID22861045
Molecular FormulaC28H31FN4O4S
Molecular Weight538.65 g/mol
Exact Mass538.21
IUPAC Name[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 4-fluorobenzoate
SMILESCc1nc2c(Cc3ccc(S(=O)(=O)N(C)[C@H](COC(=O)c4ccc(F)cc4)CC(C)C)cc3)nccc2[nH]1
InChIInChI=1S/C28H31FN4O4S/c1-18(2)15-23(17-37-28(34)21-7-9-22(29)10-8-21)33(4)38(35,36)24-11-5-20(6-12-24)16-26-27-25(13-14-30-26)31-19(3)32-27/h5-14,18,23H,15-17H2,1-4H3,(H,31,32)/t23-/m0/s1
InChIKeyGIVAIRDKGTXEBF-QHCPKHFHSA-N
XLogP4.89
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 4-fluorobenzoate?
The IUPAC name of [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 4-fluorobenzoate (CID 22861045) is [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 4-fluorobenzoate.
What is the SMILES notation for [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 4-fluorobenzoate?
The canonical SMILES for [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 4-fluorobenzoate is Cc1nc2c(Cc3ccc(S(=O)(=O)N(C)[C@H](COC(=O)c4ccc(F)cc4)CC(C)C)cc3)nccc2[nH]1.
What is the InChIKey of [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 4-fluorobenzoate?
The InChIKey is GIVAIRDKGTXEBF-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31FN4O4S/c1-18(2)15-23(17-37-28(34)21-7-9-22(29)10-8-21)33(4)38(35,36)24-11-5-20(6-12-24)16-26-27-25(13-14-30-26)31-19(3)32-27/h5-14,18,23H,15-17H2,1-4H3,(H,31,32)/t23-/m0/s1.
What are the key properties of [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 4-fluorobenzoate?
[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 4-fluorobenzoate has a molecular weight of 538.65 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 4-fluorobenzoate is sourced from PubChem (CID 22861045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).