3-[4-[3-[[3-[[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate

C34H38FN5O6S — CID 87492981

IUPAC3-[4-[3-[[3-[[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate
SMILESCc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCOS(C)(=O)=O)cc4)c3)CC2)nn1C
InChIInChI=1S/C34H38FN5O6S/c1-22-18-31(39-40(22)2)33(42)38-28-15-13-27(14-16-28)37-32(41)30-20-26(35)21-36-34(30)46-29-8-4-7-25(19-29)24-11-9-23(10-12-24)6-5-17-45-47(3,43)44/h4,7-12,18-21,27-28H,5-6,13-17H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyKPHRFHUAFFMRFB-UHFFFAOYSA-N
MW663.77 g/mol
LogP5.10
Rot. Bonds12

About 3-[4-[3-[[3-[[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate

3-[4-[3-[[3-[[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate (PubChem CID 87492981) has the molecular formula C34H38FN5O6S and a molecular weight of 663.77 g/mol. Its IUPAC name is 3-[4-[3-[[3-[[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[4-[3-[[3-[[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate
PubChem CID87492981
Molecular FormulaC34H38FN5O6S
Molecular Weight663.77 g/mol
Exact Mass663.25
IUPAC Name3-[4-[3-[[3-[[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate
SMILESCc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCOS(C)(=O)=O)cc4)c3)CC2)nn1C
InChIInChI=1S/C34H38FN5O6S/c1-22-18-31(39-40(22)2)33(42)38-28-15-13-27(14-16-28)37-32(41)30-20-26(35)21-36-34(30)46-29-8-4-7-25(19-29)24-11-9-23(10-12-24)6-5-17-45-47(3,43)44/h4,7-12,18-21,27-28H,5-6,13-17H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyKPHRFHUAFFMRFB-UHFFFAOYSA-N
XLogP5.10
TPSA141.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.77
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[3-[[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate?
The IUPAC name of 3-[4-[3-[[3-[[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate (CID 87492981) is 3-[4-[3-[[3-[[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate.
What is the SMILES notation for 3-[4-[3-[[3-[[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate?
The canonical SMILES for 3-[4-[3-[[3-[[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate is Cc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCOS(C)(=O)=O)cc4)c3)CC2)nn1C.
What is the InChIKey of 3-[4-[3-[[3-[[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate?
The InChIKey is KPHRFHUAFFMRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN5O6S/c1-22-18-31(39-40(22)2)33(42)38-28-15-13-27(14-16-28)37-32(41)30-20-26(35)21-36-34(30)46-29-8-4-7-25(19-29)24-11-9-23(10-12-24)6-5-17-45-47(3,43)44/h4,7-12,18-21,27-28H,5-6,13-17H2,1-3H3,(H,37,41)(H,38,42).
What are the key properties of 3-[4-[3-[[3-[[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate?
3-[4-[3-[[3-[[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate has a molecular weight of 663.77 g/mol, XLogP of 5.10, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[3-[[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate is sourced from PubChem (CID 87492981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).