4-[2-(fluoromethyl)butyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-formamidobutanoic acid

C22H35FN4O3 — CID 176962046

IUPAC4-[2-(fluoromethyl)butyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-formamidobutanoic acid
SMILESCCC(CF)CN(CCCCc1ccc2c(n1)NCCC2)CCC(NC=O)C(=O)O
InChIInChI=1S/C22H35FN4O3/c1-2-17(14-23)15-27(13-10-20(22(29)30)25-16-28)12-4-3-7-19-9-8-18-6-5-11-24-21(18)26-19/h8-9,16-17,20H,2-7,10-15H2,1H3,(H,24,26)(H,25,28)(H,29,30)
InChIKeySLGKSIRCAUUDTL-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.65
Rot. Bonds15

About 4-[2-(fluoromethyl)butyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-formamidobutanoic acid

4-[2-(fluoromethyl)butyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-formamidobutanoic acid (PubChem CID 176962046) has the molecular formula C22H35FN4O3 and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-[2-(fluoromethyl)butyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-formamidobutanoic acid.

Molecular Properties

Compound Name4-[2-(fluoromethyl)butyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-formamidobutanoic acid
PubChem CID176962046
Molecular FormulaC22H35FN4O3
Molecular Weight422.55 g/mol
Exact Mass422.27
IUPAC Name4-[2-(fluoromethyl)butyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-formamidobutanoic acid
SMILESCCC(CF)CN(CCCCc1ccc2c(n1)NCCC2)CCC(NC=O)C(=O)O
InChIInChI=1S/C22H35FN4O3/c1-2-17(14-23)15-27(13-10-20(22(29)30)25-16-28)12-4-3-7-19-9-8-18-6-5-11-24-21(18)26-19/h8-9,16-17,20H,2-7,10-15H2,1H3,(H,24,26)(H,25,28)(H,29,30)
InChIKeySLGKSIRCAUUDTL-UHFFFAOYSA-N
XLogP2.65
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane
CID 176962151
4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid
CID 139463466
4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-3-ylamino)butanoic acid
CID 139463532
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-3-ylamino)butanoic acid
CID 139463530
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
CID 139463469
2-[(3-aminopyrazin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 174206732
(2S)-4-[[(2S)-2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid
CID 163211079
4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid
CID 139464063
(3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one
CID 139481324
3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one
CID 174152834
N-[3-[1-(5-ethyl-2H-imidazol-4-yl)cyclopropyl]butyl]-2-(fluoromethyl)-N-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]butan-1-amine
CID 176962496

Frequently Asked Questions

What is the IUPAC name of 4-[2-(fluoromethyl)butyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-formamidobutanoic acid?
The IUPAC name of 4-[2-(fluoromethyl)butyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-formamidobutanoic acid (CID 176962046) is 4-[2-(fluoromethyl)butyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-formamidobutanoic acid.
What is the SMILES notation for 4-[2-(fluoromethyl)butyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-formamidobutanoic acid?
The canonical SMILES for 4-[2-(fluoromethyl)butyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-formamidobutanoic acid is CCC(CF)CN(CCCCc1ccc2c(n1)NCCC2)CCC(NC=O)C(=O)O.
What is the InChIKey of 4-[2-(fluoromethyl)butyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-formamidobutanoic acid?
The InChIKey is SLGKSIRCAUUDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN4O3/c1-2-17(14-23)15-27(13-10-20(22(29)30)25-16-28)12-4-3-7-19-9-8-18-6-5-11-24-21(18)26-19/h8-9,16-17,20H,2-7,10-15H2,1H3,(H,24,26)(H,25,28)(H,29,30).
What are the key properties of 4-[2-(fluoromethyl)butyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-formamidobutanoic acid?
4-[2-(fluoromethyl)butyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-formamidobutanoic acid has a molecular weight of 422.55 g/mol, XLogP of 2.65, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(fluoromethyl)butyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-formamidobutanoic acid is sourced from PubChem (CID 176962046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).