benzyl-[[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamic acid

C24H27FN4O3 — CID 68576913

IUPACbenzyl-[[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamic acid
SMILESCOc1ccc2ncc(F)c(CCN3CC[C@H](CN(Cc4ccccc4)C(=O)O)C3)c2n1
InChIInChI=1S/C24H27FN4O3/c1-32-22-8-7-21-23(27-22)19(20(25)13-26-21)10-12-28-11-9-18(14-28)16-29(24(30)31)15-17-5-3-2-4-6-17/h2-8,13,18H,9-12,14-16H2,1H3,(H,30,31)/t18-/m0/s1
InChIKeySXAWBMSXQKEWLQ-SFHVURJKSA-N
MW438.50 g/mol
LogP3.82
Rot. Bonds8

About benzyl-[[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamic acid

benzyl-[[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamic acid (PubChem CID 68576913) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is benzyl-[[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamic acid
PubChem CID68576913
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Namebenzyl-[[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamic acid
SMILESCOc1ccc2ncc(F)c(CCN3CC[C@H](CN(Cc4ccccc4)C(=O)O)C3)c2n1
InChIInChI=1S/C24H27FN4O3/c1-32-22-8-7-21-23(27-22)19(20(25)13-26-21)10-12-28-11-9-18(14-28)16-29(24(30)31)15-17-5-3-2-4-6-17/h2-8,13,18H,9-12,14-16H2,1H3,(H,30,31)/t18-/m0/s1
InChIKeySXAWBMSXQKEWLQ-SFHVURJKSA-N
XLogP3.82
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl-[[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamic acid?
The IUPAC name of benzyl-[[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamic acid (CID 68576913) is benzyl-[[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamic acid.
What is the SMILES notation for benzyl-[[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamic acid?
The canonical SMILES for benzyl-[[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamic acid is COc1ccc2ncc(F)c(CCN3CC[C@H](CN(Cc4ccccc4)C(=O)O)C3)c2n1.
What is the InChIKey of benzyl-[[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamic acid?
The InChIKey is SXAWBMSXQKEWLQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-32-22-8-7-21-23(27-22)19(20(25)13-26-21)10-12-28-11-9-18(14-28)16-29(24(30)31)15-17-5-3-2-4-6-17/h2-8,13,18H,9-12,14-16H2,1H3,(H,30,31)/t18-/m0/s1.
What are the key properties of benzyl-[[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamic acid?
benzyl-[[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamic acid has a molecular weight of 438.50 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 68576913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).