methyl 3-[6-amino-5-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate

C26H27FN4O4 — CID 123447317

IUPACmethyl 3-[6-amino-5-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2cnc(N)c(-c3ccc(C(=O)NC(CO)c4ccccc4)c(F)c3)c2)C1
InChIInChI=1S/C26H27FN4O4/c1-35-26(34)31-10-9-18(14-31)19-11-21(24(28)29-13-19)17-7-8-20(22(27)12-17)25(33)30-23(15-32)16-5-3-2-4-6-16/h2-8,11-13,18,23,32H,9-10,14-15H2,1H3,(H2,28,29)(H,30,33)
InChIKeyUSONKDKTOQLTQK-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.49
Rot. Bonds6

About methyl 3-[6-amino-5-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate

methyl 3-[6-amino-5-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate (PubChem CID 123447317) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is methyl 3-[6-amino-5-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-amino-5-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate
PubChem CID123447317
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Namemethyl 3-[6-amino-5-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2cnc(N)c(-c3ccc(C(=O)NC(CO)c4ccccc4)c(F)c3)c2)C1
InChIInChI=1S/C26H27FN4O4/c1-35-26(34)31-10-9-18(14-31)19-11-21(24(28)29-13-19)17-7-8-20(22(27)12-17)25(33)30-23(15-32)16-5-3-2-4-6-16/h2-8,11-13,18,23,32H,9-10,14-15H2,1H3,(H2,28,29)(H,30,33)
InChIKeyUSONKDKTOQLTQK-UHFFFAOYSA-N
XLogP3.49
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-amino-5-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[6-amino-5-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate (CID 123447317) is methyl 3-[6-amino-5-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[6-amino-5-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[6-amino-5-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate is COC(=O)N1CCC(c2cnc(N)c(-c3ccc(C(=O)NC(CO)c4ccccc4)c(F)c3)c2)C1.
What is the InChIKey of methyl 3-[6-amino-5-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate?
The InChIKey is USONKDKTOQLTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-35-26(34)31-10-9-18(14-31)19-11-21(24(28)29-13-19)17-7-8-20(22(27)12-17)25(33)30-23(15-32)16-5-3-2-4-6-16/h2-8,11-13,18,23,32H,9-10,14-15H2,1H3,(H2,28,29)(H,30,33).
What are the key properties of methyl 3-[6-amino-5-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate?
methyl 3-[6-amino-5-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate has a molecular weight of 478.52 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-amino-5-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123447317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).