(2S)-2-[4-[(2S)-oxan-2-yl]-2-(trifluoromethyl)pyrimidin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C28H36F3N5O4 — CID 146431652

IUPAC(2S)-2-[4-[(2S)-oxan-2-yl]-2-(trifluoromethyl)pyrimidin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1cnc(C(F)(F)F)nc1[C@@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H36F3N5O4/c29-28(30,31)27-33-16-21(23(35-27)22-8-2-4-15-40-22)24(26(37)38)36-13-11-20(17-36)39-14-3-1-7-19-10-9-18-6-5-12-32-25(18)34-19/h9-10,16,20,22,24H,1-8,11-15,17H2,(H,32,34)(H,37,38)/t20-,22+,24+/m1/s1
InChIKeyUYKORHGMGXUFLQ-SFLYRZDNSA-N
MW563.62 g/mol
LogP4.73
Rot. Bonds10

About (2S)-2-[4-[(2S)-oxan-2-yl]-2-(trifluoromethyl)pyrimidin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

(2S)-2-[4-[(2S)-oxan-2-yl]-2-(trifluoromethyl)pyrimidin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146431652) has the molecular formula C28H36F3N5O4 and a molecular weight of 563.62 g/mol. Its IUPAC name is (2S)-2-[4-[(2S)-oxan-2-yl]-2-(trifluoromethyl)pyrimidin-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-[4-[(2S)-oxan-2-yl]-2-(trifluoromethyl)pyrimidin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146431652
Molecular FormulaC28H36F3N5O4
Molecular Weight563.62 g/mol
Exact Mass563.27
IUPAC Name(2S)-2-[4-[(2S)-oxan-2-yl]-2-(trifluoromethyl)pyrimidin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1cnc(C(F)(F)F)nc1[C@@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H36F3N5O4/c29-28(30,31)27-33-16-21(23(35-27)22-8-2-4-15-40-22)24(26(37)38)36-13-11-20(17-36)39-14-3-1-7-19-10-9-18-6-5-12-32-25(18)34-19/h9-10,16,20,22,24H,1-8,11-15,17H2,(H,32,34)(H,37,38)/t20-,22+,24+/m1/s1
InChIKeyUYKORHGMGXUFLQ-SFLYRZDNSA-N
XLogP4.73
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.62
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[4-[(2S)-oxan-2-yl]-2-(trifluoromethyl)pyrimidin-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2S)-oxan-2-yl]-2-(trifluoromethyl)pyrimidin-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-[4-[(2S)-oxan-2-yl]-2-(trifluoromethyl)pyrimidin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146431652) is (2S)-2-[4-[(2S)-oxan-2-yl]-2-(trifluoromethyl)pyrimidin-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-[4-[(2S)-oxan-2-yl]-2-(trifluoromethyl)pyrimidin-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-[4-[(2S)-oxan-2-yl]-2-(trifluoromethyl)pyrimidin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)[C@H](c1cnc(C(F)(F)F)nc1[C@@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of (2S)-2-[4-[(2S)-oxan-2-yl]-2-(trifluoromethyl)pyrimidin-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 UYKORHGMGXUFLQ-SFLYRZDNSA-N. The full InChI is InChI=1S/C28H36F3N5O4/c29-28(30,31)27-33-16-21(23(35-27)22-8-2-4-15-40-22)24(26(37)38)36-13-11-20(17-36)39-14-3-1-7-19-10-9-18-6-5-12-32-25(18)34-19/h9-10,16,20,22,24H,1-8,11-15,17H2,(H,32,34)(H,37,38)/t20-,22+,24+/m1/s1.
What are the key properties of (2S)-2-[4-[(2S)-oxan-2-yl]-2-(trifluoromethyl)pyrimidin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
(2S)-2-[4-[(2S)-oxan-2-yl]-2-(trifluoromethyl)pyrimidin-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 563.62 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2S)-oxan-2-yl]-2-(trifluoromethyl)pyrimidin-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 146431652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).