(2S)-2-[(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C28H36FN3O4 — CID 146433712

IUPAC(2S)-2-[(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESC[C@@H]1COc2cc(F)cc([C@@H](C(=O)O)N3CC[C@@H](OCCCCc4ccc5c(n4)NCCC5)C3)c2C1
InChIInChI=1S/C28H36FN3O4/c1-18-13-23-24(14-20(29)15-25(23)36-17-18)26(28(33)34)32-11-9-22(16-32)35-12-3-2-6-21-8-7-19-5-4-10-30-27(19)31-21/h7-8,14-15,18,22,26H,2-6,9-13,16-17H2,1H3,(H,30,31)(H,33,34)/t18-,22+,26-/m0/s1
InChIKeyUCIBMQKUCYLAIO-MNDLBQGCSA-N
MW497.61 g/mol
LogP4.39
Rot. Bonds9

About (2S)-2-[(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

(2S)-2-[(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146433712) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is (2S)-2-[(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146433712
Molecular FormulaC28H36FN3O4
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name(2S)-2-[(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESC[C@@H]1COc2cc(F)cc([C@@H](C(=O)O)N3CC[C@@H](OCCCCc4ccc5c(n4)NCCC5)C3)c2C1
InChIInChI=1S/C28H36FN3O4/c1-18-13-23-24(14-20(29)15-25(23)36-17-18)26(28(33)34)32-11-9-22(16-32)35-12-3-2-6-21-8-7-19-5-4-10-30-27(19)31-21/h7-8,14-15,18,22,26H,2-6,9-13,16-17H2,1H3,(H,30,31)(H,33,34)/t18-,22+,26-/m0/s1
InChIKeyUCIBMQKUCYLAIO-MNDLBQGCSA-N
XLogP4.39
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid with MolForge

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Related Compounds

2-(3-propan-2-yl-3,4-dihydro-2H-chromen-5-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146425754
(2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 146431870
(2R)-2-[5-fluoro-2-(oxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 159706793
(2S)-2-[7-fluoro-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146433908
(2R)-2-[5-fluoro-2-[(2S)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146431640
(2S)-2-(2-cyclohexyl-5-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 157242732
(2S)-2-[5-fluoro-2-[(3S)-oxolan-3-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146431824
2-[7-fluoro-3-(2-methoxypropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146425963
2-[5-fluoro-2-(oxan-4-yl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 146417491
2-[5-fluoro-2-(oxolan-3-yloxymethyl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417365
2-(2,3-dihydro-1-benzofuran-4-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 135312575
2-(2,3-dihydro-1-benzofuran-4-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 135312576

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-[(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146433712) is (2S)-2-[(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-[(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-[(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is C[C@@H]1COc2cc(F)cc([C@@H](C(=O)O)N3CC[C@@H](OCCCCc4ccc5c(n4)NCCC5)C3)c2C1.
What is the InChIKey of (2S)-2-[(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is UCIBMQKUCYLAIO-MNDLBQGCSA-N. The full InChI is InChI=1S/C28H36FN3O4/c1-18-13-23-24(14-20(29)15-25(23)36-17-18)26(28(33)34)32-11-9-22(16-32)35-12-3-2-6-21-8-7-19-5-4-10-30-27(19)31-21/h7-8,14-15,18,22,26H,2-6,9-13,16-17H2,1H3,(H,30,31)(H,33,34)/t18-,22+,26-/m0/s1.
What are the key properties of (2S)-2-[(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
(2S)-2-[(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 497.61 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-7-fluoro-3-methyl-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146433712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).