(2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C33H42F3N3O3 — CID 146433088

IUPAC(2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-fluorophenyl]-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](c1cc(F)ccc1C1CCC2(CC1)CC(F)(F)C2)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C33H42F3N3O3/c34-24-7-9-27(22-10-13-32(14-11-22)20-33(35,36)21-32)28(18-24)29(31(40)41)39-16-12-26(19-39)42-17-2-1-5-25-8-6-23-4-3-15-37-30(23)38-25/h6-9,18,22,26,29H,1-5,10-17,19-21H2,(H,37,38)(H,40,41)/t26-,29+/m1/s1
InChIKeyLHBIUNXVPHZXGQ-UHSQPCAPSA-N
MW585.71 g/mol
LogP6.89
Rot. Bonds10

About (2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

(2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146433088) has the molecular formula C33H42F3N3O3 and a molecular weight of 585.71 g/mol. Its IUPAC name is (2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-fluorophenyl]-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-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146433088
Molecular FormulaC33H42F3N3O3
Molecular Weight585.71 g/mol
Exact Mass585.32
IUPAC Name(2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-fluorophenyl]-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](c1cc(F)ccc1C1CCC2(CC1)CC(F)(F)C2)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C33H42F3N3O3/c34-24-7-9-27(22-10-13-32(14-11-22)20-33(35,36)21-32)28(18-24)29(31(40)41)39-16-12-26(19-39)42-17-2-1-5-25-8-6-23-4-3-15-37-30(23)38-25/h6-9,18,22,26,29H,1-5,10-17,19-21H2,(H,37,38)(H,40,41)/t26-,29+/m1/s1
InChIKeyLHBIUNXVPHZXGQ-UHSQPCAPSA-N
XLogP6.89
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-fluorophenyl]-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-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-fluorophenyl]-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-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146433088) is (2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-fluorophenyl]-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-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-fluorophenyl]-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-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-fluorophenyl]-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](c1cc(F)ccc1C1CCC2(CC1)CC(F)(F)C2)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of (2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is LHBIUNXVPHZXGQ-UHSQPCAPSA-N. The full InChI is InChI=1S/C33H42F3N3O3/c34-24-7-9-27(22-10-13-32(14-11-22)20-33(35,36)21-32)28(18-24)29(31(40)41)39-16-12-26(19-39)42-17-2-1-5-25-8-6-23-4-3-15-37-30(23)38-25/h6-9,18,22,26,29H,1-5,10-17,19-21H2,(H,37,38)(H,40,41)/t26-,29+/m1/s1.
What are the key properties of (2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
(2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-fluorophenyl]-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 585.71 g/mol, XLogP of 6.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-fluorophenyl]-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 146433088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).