methyl 2-[6-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]-3-pyridinyl]benzoate

C23H19F5N4O3 — CID 10074455

IUPACmethyl 2-[6-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]-3-pyridinyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNc2nccc(C)c2NC(=O)C(F)(F)C(F)(F)F)nc1
InChIInChI=1S/C23H19F5N4O3/c1-13-9-10-29-19(18(13)32-21(34)22(24,25)23(26,27)28)31-12-15-8-7-14(11-30-15)16-5-3-4-6-17(16)20(33)35-2/h3-11H,12H2,1-2H3,(H,29,31)(H,32,34)
InChIKeyJVJYPWXSPNXREC-UHFFFAOYSA-N
MW494.42 g/mol
LogP4.99
Rot. Bonds7

About methyl 2-[6-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]-3-pyridinyl]benzoate

methyl 2-[6-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]-3-pyridinyl]benzoate (PubChem CID 10074455) has the molecular formula C23H19F5N4O3 and a molecular weight of 494.42 g/mol. Its IUPAC name is methyl 2-[6-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]-3-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[6-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]-3-pyridinyl]benzoate
PubChem CID10074455
Molecular FormulaC23H19F5N4O3
Molecular Weight494.42 g/mol
Exact Mass494.14
IUPAC Namemethyl 2-[6-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]-3-pyridinyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNc2nccc(C)c2NC(=O)C(F)(F)C(F)(F)F)nc1
InChIInChI=1S/C23H19F5N4O3/c1-13-9-10-29-19(18(13)32-21(34)22(24,25)23(26,27)28)31-12-15-8-7-14(11-30-15)16-5-3-4-6-17(16)20(33)35-2/h3-11H,12H2,1-2H3,(H,29,31)(H,32,34)
InChIKeyJVJYPWXSPNXREC-UHFFFAOYSA-N
XLogP4.99
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]-3-pyridinyl]benzoate?
The IUPAC name of methyl 2-[6-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]-3-pyridinyl]benzoate (CID 10074455) is methyl 2-[6-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]-3-pyridinyl]benzoate.
What is the SMILES notation for methyl 2-[6-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]-3-pyridinyl]benzoate?
The canonical SMILES for methyl 2-[6-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]-3-pyridinyl]benzoate is COC(=O)c1ccccc1-c1ccc(CNc2nccc(C)c2NC(=O)C(F)(F)C(F)(F)F)nc1.
What is the InChIKey of methyl 2-[6-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]-3-pyridinyl]benzoate?
The InChIKey is JVJYPWXSPNXREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N4O3/c1-13-9-10-29-19(18(13)32-21(34)22(24,25)23(26,27)28)31-12-15-8-7-14(11-30-15)16-5-3-4-6-17(16)20(33)35-2/h3-11H,12H2,1-2H3,(H,29,31)(H,32,34).
What are the key properties of methyl 2-[6-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]-3-pyridinyl]benzoate?
methyl 2-[6-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]-3-pyridinyl]benzoate has a molecular weight of 494.42 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[[4-methyl-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]methyl]-3-pyridinyl]benzoate is sourced from PubChem (CID 10074455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).