(2R)-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid

C25H32FN3O2 — CID 146607907

IUPAC(2R)-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid
SMILESO=C(O)[C@@H](c1ccccc1)N1CC[C@](F)(CCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C25H32FN3O2/c26-25(15-17-29(18-25)22(24(30)31)19-8-3-1-4-9-19)14-6-2-5-11-21-13-12-20-10-7-16-27-23(20)28-21/h1,3-4,8-9,12-13,22H,2,5-7,10-11,14-18H2,(H,27,28)(H,30,31)/t22-,25-/m1/s1
InChIKeyMDAPFIZOTGPBAX-RCZVLFRGSA-N
MW425.55 g/mol
LogP4.78
Rot. Bonds9

About (2R)-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid

(2R)-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid (PubChem CID 146607907) has the molecular formula C25H32FN3O2 and a molecular weight of 425.55 g/mol. Its IUPAC name is (2R)-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid
PubChem CID146607907
Molecular FormulaC25H32FN3O2
Molecular Weight425.55 g/mol
Exact Mass425.25
IUPAC Name(2R)-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid
SMILESO=C(O)[C@@H](c1ccccc1)N1CC[C@](F)(CCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C25H32FN3O2/c26-25(15-17-29(18-25)22(24(30)31)19-8-3-1-4-9-19)14-6-2-5-11-21-13-12-20-10-7-16-27-23(20)28-21/h1,3-4,8-9,12-13,22H,2,5-7,10-11,14-18H2,(H,27,28)(H,30,31)/t22-,25-/m1/s1
InChIKeyMDAPFIZOTGPBAX-RCZVLFRGSA-N
XLogP4.78
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid
CID 135312472
2-[4-fluoro-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]-2-phenylacetic acid
CID 161168542
(2R)-2-phenyl-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperazin-1-yl]acetic acid
CID 142418869
2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid
CID 146486005
2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetic acid
CID 135312593
7-[2-[(3S)-3-fluoro-1-hydroxypyrrolidin-3-yl]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 130433330
3-(3,4-difluorophenyl)-3-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid
CID 139450748
2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]azetidin-1-yl]acetic acid
CID 135312475
1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one
CID 159930468
methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 135312381
2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 135312372
2-(3-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 135312185

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid (CID 146607907) is (2R)-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid is O=C(O)[C@@H](c1ccccc1)N1CC[C@](F)(CCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of (2R)-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid?
The InChIKey is MDAPFIZOTGPBAX-RCZVLFRGSA-N. The full InChI is InChI=1S/C25H32FN3O2/c26-25(15-17-29(18-25)22(24(30)31)19-8-3-1-4-9-19)14-6-2-5-11-21-13-12-20-10-7-16-27-23(20)28-21/h1,3-4,8-9,12-13,22H,2,5-7,10-11,14-18H2,(H,27,28)(H,30,31)/t22-,25-/m1/s1.
What are the key properties of (2R)-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid?
(2R)-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid has a molecular weight of 425.55 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 146607907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).