(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-[(2R)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]acetic acid

C29H38FN3O4 — CID 146431880

IUPAC(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-[(2R)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](OCCCC[C@@H]2CCc3cccnc3N2)C1
InChIInChI=1S/C29H38FN3O4/c30-21-10-12-24(26-8-2-4-17-37-26)25(18-21)27(29(34)35)33-15-13-23(19-33)36-16-3-1-7-22-11-9-20-6-5-14-31-28(20)32-22/h5-6,10,12,14,18,22-23,26-27H,1-4,7-9,11,13,15-17,19H2,(H,31,32)(H,34,35)/t22-,23-,26+,27+/m1/s1
InChIKeyRPYWTVKMIPCZGN-YWUUFRFPSA-N
MW511.64 g/mol
LogP5.28
Rot. Bonds10

About (2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-[(2R)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]acetic acid

(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-[(2R)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146431880) has the molecular formula C29H38FN3O4 and a molecular weight of 511.64 g/mol. Its IUPAC name is (2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-[(2R)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-[(2R)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146431880
Molecular FormulaC29H38FN3O4
Molecular Weight511.64 g/mol
Exact Mass511.28
IUPAC Name(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-[(2R)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](OCCCC[C@@H]2CCc3cccnc3N2)C1
InChIInChI=1S/C29H38FN3O4/c30-21-10-12-24(26-8-2-4-17-37-26)25(18-21)27(29(34)35)33-15-13-23(19-33)36-16-3-1-7-22-11-9-20-6-5-14-31-28(20)32-22/h5-6,10,12,14,18,22-23,26-27H,1-4,7-9,11,13,15-17,19H2,(H,31,32)(H,34,35)/t22-,23-,26+,27+/m1/s1
InChIKeyRPYWTVKMIPCZGN-YWUUFRFPSA-N
XLogP5.28
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-[(2R)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-[(2R)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]acetic acid (CID 146431880) is (2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-[(2R)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-[(2R)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-[(2R)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](OCCCC[C@@H]2CCc3cccnc3N2)C1.
What is the InChIKey of (2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-[(2R)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is RPYWTVKMIPCZGN-YWUUFRFPSA-N. The full InChI is InChI=1S/C29H38FN3O4/c30-21-10-12-24(26-8-2-4-17-37-26)25(18-21)27(29(34)35)33-15-13-23(19-33)36-16-3-1-7-22-11-9-20-6-5-14-31-28(20)32-22/h5-6,10,12,14,18,22-23,26-27H,1-4,7-9,11,13,15-17,19H2,(H,31,32)(H,34,35)/t22-,23-,26+,27+/m1/s1.
What are the key properties of (2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-[(2R)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]acetic acid?
(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-[(2R)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 511.64 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-[(2R)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146431880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).