2-(2-cyclopropyloxy-5-fluorophenyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C28H36FN3O5 — CID 146417258

IUPAC2-(2-cyclopropyloxy-5-fluorophenyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCOc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(F)ccc3OC3CC3)C2)nc2c1CCCN2
InChIInChI=1S/C28H36FN3O5/c1-35-25-16-19(31-27-22(25)6-4-12-30-27)5-2-3-14-36-21-11-13-32(17-21)26(28(33)34)23-15-18(29)7-10-24(23)37-20-8-9-20/h7,10,15-16,20-21,26H,2-6,8-9,11-14,17H2,1H3,(H,30,31)(H,33,34)/t21-,26?/m1/s1
InChIKeyBSAAUGZNWPWTHT-OSMGYRLQSA-N
MW513.61 g/mol
LogP4.37
Rot. Bonds12

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

2-(2-cyclopropyloxy-5-fluorophenyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417258) has the molecular formula C28H36FN3O5 and a molecular weight of 513.61 g/mol. Its IUPAC name is 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2-cyclopropyloxy-5-fluorophenyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146417258
Molecular FormulaC28H36FN3O5
Molecular Weight513.61 g/mol
Exact Mass513.26
IUPAC Name2-(2-cyclopropyloxy-5-fluorophenyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCOc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(F)ccc3OC3CC3)C2)nc2c1CCCN2
InChIInChI=1S/C28H36FN3O5/c1-35-25-16-19(31-27-22(25)6-4-12-30-27)5-2-3-14-36-21-11-13-32(17-21)26(28(33)34)23-15-18(29)7-10-24(23)37-20-8-9-20/h7,10,15-16,20-21,26H,2-6,8-9,11-14,17H2,1H3,(H,30,31)(H,33,34)/t21-,26?/m1/s1
InChIKeyBSAAUGZNWPWTHT-OSMGYRLQSA-N
XLogP4.37
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417258) is 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is COc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(F)ccc3OC3CC3)C2)nc2c1CCCN2.
What is the InChIKey of 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is BSAAUGZNWPWTHT-OSMGYRLQSA-N. The full InChI is InChI=1S/C28H36FN3O5/c1-35-25-16-19(31-27-22(25)6-4-12-30-27)5-2-3-14-36-21-11-13-32(17-21)26(28(33)34)23-15-18(29)7-10-24(23)37-20-8-9-20/h7,10,15-16,20-21,26H,2-6,8-9,11-14,17H2,1H3,(H,30,31)(H,33,34)/t21-,26?/m1/s1.
What are the key properties of 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-(2-cyclopropyloxy-5-fluorophenyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 513.61 g/mol, XLogP of 4.37, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).