methyl 6-[[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]carbamoyl]pyridine-3-carboxylate

C21H16F3N3O4 — CID 90124881

IUPACmethyl 6-[[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N[C@@H](c2ccc(OCF)c(F)c2)c2ncccc2F)nc1
InChIInChI=1S/C21H16F3N3O4/c1-30-21(29)13-4-6-16(26-10-13)20(28)27-18(19-14(23)3-2-8-25-19)12-5-7-17(31-11-22)15(24)9-12/h2-10,18H,11H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyNTNJMPQHDCEWSO-SFHVURJKSA-N
MW431.37 g/mol
LogP3.37
Rot. Bonds7

About methyl 6-[[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]carbamoyl]pyridine-3-carboxylate

methyl 6-[[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]carbamoyl]pyridine-3-carboxylate (PubChem CID 90124881) has the molecular formula C21H16F3N3O4 and a molecular weight of 431.37 g/mol. Its IUPAC name is methyl 6-[[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]carbamoyl]pyridine-3-carboxylate
PubChem CID90124881
Molecular FormulaC21H16F3N3O4
Molecular Weight431.37 g/mol
Exact Mass431.11
IUPAC Namemethyl 6-[[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N[C@@H](c2ccc(OCF)c(F)c2)c2ncccc2F)nc1
InChIInChI=1S/C21H16F3N3O4/c1-30-21(29)13-4-6-16(26-10-13)20(28)27-18(19-14(23)3-2-8-25-19)12-5-7-17(31-11-22)15(24)9-12/h2-10,18H,11H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyNTNJMPQHDCEWSO-SFHVURJKSA-N
XLogP3.37
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]carbamoyl]pyridine-3-carboxylate (CID 90124881) is methyl 6-[[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]carbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)N[C@@H](c2ccc(OCF)c(F)c2)c2ncccc2F)nc1.
What is the InChIKey of methyl 6-[[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is NTNJMPQHDCEWSO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H16F3N3O4/c1-30-21(29)13-4-6-16(26-10-13)20(28)27-18(19-14(23)3-2-8-25-19)12-5-7-17(31-11-22)15(24)9-12/h2-10,18H,11H2,1H3,(H,27,28)/t18-/m0/s1.
What are the key properties of methyl 6-[[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]carbamoyl]pyridine-3-carboxylate?
methyl 6-[[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 431.37 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 90124881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).