(4R,5S)-4-(2-fluoro-4-methoxy-6-methylphenyl)-1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-5-methylpyrrolidin-2-one

C22H26FN3O3 — CID 170370288

IUPAC(4R,5S)-4-(2-fluoro-4-methoxy-6-methylphenyl)-1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-5-methylpyrrolidin-2-one
SMILESCOc1cc(C)c([C@H]2CC(=O)N(c3cccc(N4CC[C@H](O)C4)n3)[C@H]2C)c(F)c1
InChIInChI=1S/C22H26FN3O3/c1-13-9-16(29-3)10-18(23)22(13)17-11-21(28)26(14(17)2)20-6-4-5-19(24-20)25-8-7-15(27)12-25/h4-6,9-10,14-15,17,27H,7-8,11-12H2,1-3H3/t14-,15-,17-/m0/s1
InChIKeyWBRRSJZIAAFRJN-ZOBUZTSGSA-N
MW399.47 g/mol
LogP3.02
Rot. Bonds4

About (4R,5S)-4-(2-fluoro-4-methoxy-6-methylphenyl)-1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-5-methylpyrrolidin-2-one

(4R,5S)-4-(2-fluoro-4-methoxy-6-methylphenyl)-1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-5-methylpyrrolidin-2-one (PubChem CID 170370288) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is (4R,5S)-4-(2-fluoro-4-methoxy-6-methylphenyl)-1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-(2-fluoro-4-methoxy-6-methylphenyl)-1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-5-methylpyrrolidin-2-one
PubChem CID170370288
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name(4R,5S)-4-(2-fluoro-4-methoxy-6-methylphenyl)-1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-5-methylpyrrolidin-2-one
SMILESCOc1cc(C)c([C@H]2CC(=O)N(c3cccc(N4CC[C@H](O)C4)n3)[C@H]2C)c(F)c1
InChIInChI=1S/C22H26FN3O3/c1-13-9-16(29-3)10-18(23)22(13)17-11-21(28)26(14(17)2)20-6-4-5-19(24-20)25-8-7-15(27)12-25/h4-6,9-10,14-15,17,27H,7-8,11-12H2,1-3H3/t14-,15-,17-/m0/s1
InChIKeyWBRRSJZIAAFRJN-ZOBUZTSGSA-N
XLogP3.02
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(2-fluoro-4-methoxy-6-methylphenyl)-1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-5-methylpyrrolidin-2-one?
The IUPAC name of (4R,5S)-4-(2-fluoro-4-methoxy-6-methylphenyl)-1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-5-methylpyrrolidin-2-one (CID 170370288) is (4R,5S)-4-(2-fluoro-4-methoxy-6-methylphenyl)-1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-4-(2-fluoro-4-methoxy-6-methylphenyl)-1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for (4R,5S)-4-(2-fluoro-4-methoxy-6-methylphenyl)-1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-5-methylpyrrolidin-2-one is COc1cc(C)c([C@H]2CC(=O)N(c3cccc(N4CC[C@H](O)C4)n3)[C@H]2C)c(F)c1.
What is the InChIKey of (4R,5S)-4-(2-fluoro-4-methoxy-6-methylphenyl)-1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-5-methylpyrrolidin-2-one?
The InChIKey is WBRRSJZIAAFRJN-ZOBUZTSGSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-13-9-16(29-3)10-18(23)22(13)17-11-21(28)26(14(17)2)20-6-4-5-19(24-20)25-8-7-15(27)12-25/h4-6,9-10,14-15,17,27H,7-8,11-12H2,1-3H3/t14-,15-,17-/m0/s1.
What are the key properties of (4R,5S)-4-(2-fluoro-4-methoxy-6-methylphenyl)-1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-5-methylpyrrolidin-2-one?
(4R,5S)-4-(2-fluoro-4-methoxy-6-methylphenyl)-1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-5-methylpyrrolidin-2-one has a molecular weight of 399.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(2-fluoro-4-methoxy-6-methylphenyl)-1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 170370288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).