2-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid

C21H29FN4O3 — CID 135312354

IUPAC2-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(F)(C(=O)N2CCC(Cc3ccc4c(n3)NCCC4)CC2)C1
InChIInChI=1S/C21H29FN4O3/c22-21(7-11-25(14-21)13-18(27)28)20(29)26-9-5-15(6-10-26)12-17-4-3-16-2-1-8-23-19(16)24-17/h3-4,15H,1-2,5-14H2,(H,23,24)(H,27,28)
InChIKeyWXBLAOGUBBELNN-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.72
Rot. Bonds5

About 2-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid

2-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid (PubChem CID 135312354) has the molecular formula C21H29FN4O3 and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
PubChem CID135312354
Molecular FormulaC21H29FN4O3
Molecular Weight404.49 g/mol
Exact Mass404.22
IUPAC Name2-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(F)(C(=O)N2CCC(Cc3ccc4c(n3)NCCC4)CC2)C1
InChIInChI=1S/C21H29FN4O3/c22-21(7-11-25(14-21)13-18(27)28)20(29)26-9-5-15(6-10-26)12-17-4-3-16-2-1-8-23-19(16)24-17/h3-4,15H,1-2,5-14H2,(H,23,24)(H,27,28)
InChIKeyWXBLAOGUBBELNN-UHFFFAOYSA-N
XLogP1.72
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid (CID 135312354) is 2-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid is O=C(O)CN1CCC(F)(C(=O)N2CCC(Cc3ccc4c(n3)NCCC4)CC2)C1.
What is the InChIKey of 2-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is WXBLAOGUBBELNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O3/c22-21(7-11-25(14-21)13-18(27)28)20(29)26-9-5-15(6-10-26)12-17-4-3-16-2-1-8-23-19(16)24-17/h3-4,15H,1-2,5-14H2,(H,23,24)(H,27,28).
What are the key properties of 2-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
2-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 404.49 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 135312354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).