3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid

C23H28FN5O4 — CID 134500711

IUPAC3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)C2(F)CN(CCc3ccc4c(n3)NCCC4)C2)cn1
InChIInChI=1S/C23H28FN5O4/c1-33-19-7-5-16(12-26-19)18(11-20(30)31)28-22(32)23(24)13-29(14-23)10-8-17-6-4-15-3-2-9-25-21(15)27-17/h4-7,12,18H,2-3,8-11,13-14H2,1H3,(H,25,27)(H,28,32)(H,30,31)
InChIKeyDJZBJGJJSPMEKG-UHFFFAOYSA-N
MW457.51 g/mol
LogP1.74
Rot. Bonds9

About 3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid

3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid (PubChem CID 134500711) has the molecular formula C23H28FN5O4 and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid
PubChem CID134500711
Molecular FormulaC23H28FN5O4
Molecular Weight457.51 g/mol
Exact Mass457.21
IUPAC Name3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)C2(F)CN(CCc3ccc4c(n3)NCCC4)C2)cn1
InChIInChI=1S/C23H28FN5O4/c1-33-19-7-5-16(12-26-19)18(11-20(30)31)28-22(32)23(24)13-29(14-23)10-8-17-6-4-15-3-2-9-25-21(15)27-17/h4-7,12,18H,2-3,8-11,13-14H2,1H3,(H,25,27)(H,28,32)(H,30,31)
InChIKeyDJZBJGJJSPMEKG-UHFFFAOYSA-N
XLogP1.74
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid?
The IUPAC name of 3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid (CID 134500711) is 3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid.
What is the SMILES notation for 3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid?
The canonical SMILES for 3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)C2(F)CN(CCc3ccc4c(n3)NCCC4)C2)cn1.
What is the InChIKey of 3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid?
The InChIKey is DJZBJGJJSPMEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O4/c1-33-19-7-5-16(12-26-19)18(11-20(30)31)28-22(32)23(24)13-29(14-23)10-8-17-6-4-15-3-2-9-25-21(15)27-17/h4-7,12,18H,2-3,8-11,13-14H2,1H3,(H,25,27)(H,28,32)(H,30,31).
What are the key properties of 3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid?
3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid has a molecular weight of 457.51 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid is sourced from PubChem (CID 134500711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).