(3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one

C20H33FN4O — CID 139481324

IUPAC(3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one
SMILESCC(=O)[C@@H](N)CCN(CCCF)CCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C20H33FN4O/c1-16(26)19(22)10-15-25(14-5-11-21)13-3-2-7-18-9-8-17-6-4-12-23-20(17)24-18/h8-9,19H,2-7,10-15,22H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyYBFODZOXAWEURN-IBGZPJMESA-N
MW364.51 g/mol
LogP2.73
Rot. Bonds12

About (3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one

(3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one (PubChem CID 139481324) has the molecular formula C20H33FN4O and a molecular weight of 364.51 g/mol. Its IUPAC name is (3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one
PubChem CID139481324
Molecular FormulaC20H33FN4O
Molecular Weight364.51 g/mol
Exact Mass364.26
IUPAC Name(3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one
SMILESCC(=O)[C@@H](N)CCN(CCCF)CCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C20H33FN4O/c1-16(26)19(22)10-15-25(14-5-11-21)13-3-2-7-18-9-8-17-6-4-12-23-20(17)24-18/h8-9,19H,2-7,10-15,22H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyYBFODZOXAWEURN-IBGZPJMESA-N
XLogP2.73
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one
CID 174152834
(2S)-2-amino-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;hydrochloride
CID 139464190
2-amino-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;hydrochloride
CID 139464191
tert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
CID 139473961
(2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
CID 139464320
(2S)-2-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid;ethane;methane;N-methylethanimine
CID 166106708
(2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463588
(3R)-1-N-(2-methoxyethyl)-1-N-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]pentane-1,3-diamine
CID 155277721
4-[2-(fluoromethyl)butyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-formamidobutanoic acid
CID 176962046
2-acetamido-4-[2-propan-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane
CID 176962818
2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane
CID 176962151
(2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
CID 139463337

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one?
The IUPAC name of (3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one (CID 139481324) is (3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one.
What is the SMILES notation for (3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one?
The canonical SMILES for (3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one is CC(=O)[C@@H](N)CCN(CCCF)CCCCc1ccc2c(n1)NCCC2.
What is the InChIKey of (3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one?
The InChIKey is YBFODZOXAWEURN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H33FN4O/c1-16(26)19(22)10-15-25(14-5-11-21)13-3-2-7-18-9-8-17-6-4-12-23-20(17)24-18/h8-9,19H,2-7,10-15,22H2,1H3,(H,23,24)/t19-/m0/s1.
What are the key properties of (3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one?
(3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one has a molecular weight of 364.51 g/mol, XLogP of 2.73, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one is sourced from PubChem (CID 139481324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).