5-[(2S)-4-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-(fluoromethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide

C23H27FN6O2 — CID 167845006

IUPAC5-[(2S)-4-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-(fluoromethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCCC1=CC2N=CC(CN3CCN(c4ccc(C(=O)NC)nc4)[C@H](CF)C3)=CC2=NC1=O
InChIInChI=1S/C23H27FN6O2/c1-3-16-9-20-21(28-22(16)31)8-15(11-26-20)13-29-6-7-30(18(10-24)14-29)17-4-5-19(27-12-17)23(32)25-2/h4-5,8-9,11-12,18,20H,3,6-7,10,13-14H2,1-2H3,(H,25,32)/t18-,20?/m1/s1
InChIKeyWQJMTOKZVCSZOI-QSVWIEALSA-N
MW438.51 g/mol
LogP1.60
Rot. Bonds6

About 5-[(2S)-4-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-(fluoromethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide

5-[(2S)-4-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-(fluoromethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 167845006) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 5-[(2S)-4-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-(fluoromethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2S)-4-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-(fluoromethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID167845006
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name5-[(2S)-4-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-(fluoromethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCCC1=CC2N=CC(CN3CCN(c4ccc(C(=O)NC)nc4)[C@H](CF)C3)=CC2=NC1=O
InChIInChI=1S/C23H27FN6O2/c1-3-16-9-20-21(28-22(16)31)8-15(11-26-20)13-29-6-7-30(18(10-24)14-29)17-4-5-19(27-12-17)23(32)25-2/h4-5,8-9,11-12,18,20H,3,6-7,10,13-14H2,1-2H3,(H,25,32)/t18-,20?/m1/s1
InChIKeyWQJMTOKZVCSZOI-QSVWIEALSA-N
XLogP1.60
TPSA90.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-4-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-(fluoromethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[(2S)-4-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-(fluoromethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide (CID 167845006) is 5-[(2S)-4-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-(fluoromethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(2S)-4-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-(fluoromethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[(2S)-4-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-(fluoromethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide is CCC1=CC2N=CC(CN3CCN(c4ccc(C(=O)NC)nc4)[C@H](CF)C3)=CC2=NC1=O.
What is the InChIKey of 5-[(2S)-4-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-(fluoromethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is WQJMTOKZVCSZOI-QSVWIEALSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-3-16-9-20-21(28-22(16)31)8-15(11-26-20)13-29-6-7-30(18(10-24)14-29)17-4-5-19(27-12-17)23(32)25-2/h4-5,8-9,11-12,18,20H,3,6-7,10,13-14H2,1-2H3,(H,25,32)/t18-,20?/m1/s1.
What are the key properties of 5-[(2S)-4-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-(fluoromethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide?
5-[(2S)-4-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-(fluoromethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-4-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-(fluoromethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 167845006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).