[(E)-[(E)-3-amino-2-fluoroprop-2-enylidene]amino] 4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate

C21H30F3N5O2 — CID 139481363

IUPAC[(E)-[(E)-3-amino-2-fluoroprop-2-enylidene]amino] 4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
SMILESN/C=C(F)\C=N\OC(=O)CCCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F
InChIInChI=1S/C21H30F3N5O2/c22-17(13-25)14-27-31-20(30)7-4-12-29(15-19(23)24)11-2-1-6-18-9-8-16-5-3-10-26-21(16)28-18/h8-9,13-14,19H,1-7,10-12,15,25H2,(H,26,28)/b17-13+,27-14+
InChIKeyWAKWFOVEEZYHBO-OVOMSDCHSA-N
MW441.50 g/mol
LogP3.41
Rot. Bonds13

About [(E)-[(E)-3-amino-2-fluoroprop-2-enylidene]amino] 4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate

[(E)-[(E)-3-amino-2-fluoroprop-2-enylidene]amino] 4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate (PubChem CID 139481363) has the molecular formula C21H30F3N5O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is [(E)-[(E)-3-amino-2-fluoroprop-2-enylidene]amino] 4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate.

Molecular Properties

Compound Name[(E)-[(E)-3-amino-2-fluoroprop-2-enylidene]amino] 4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
PubChem CID139481363
Molecular FormulaC21H30F3N5O2
Molecular Weight441.50 g/mol
Exact Mass441.24
IUPAC Name[(E)-[(E)-3-amino-2-fluoroprop-2-enylidene]amino] 4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
SMILESN/C=C(F)\C=N\OC(=O)CCCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F
InChIInChI=1S/C21H30F3N5O2/c22-17(13-25)14-27-31-20(30)7-4-12-29(15-19(23)24)11-2-1-6-18-9-8-16-5-3-10-26-21(16)28-18/h8-9,13-14,19H,1-7,10-12,15,25H2,(H,26,28)/b17-13+,27-14+
InChIKeyWAKWFOVEEZYHBO-OVOMSDCHSA-N
XLogP3.41
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
2-[(5-bromopyrimidin-4-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463739
(2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463676
(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
4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139467801
(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
7-(9,9-difluoro-5-methylidenenonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 139473684
7-(8,8-difluoro-6-methylideneoctyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 139473822
(4-cyclopropylpyrazol-1-yl) 4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
CID 139481356
4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 139463603

Frequently Asked Questions

What is the IUPAC name of [(E)-[(E)-3-amino-2-fluoroprop-2-enylidene]amino] 4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?
The IUPAC name of [(E)-[(E)-3-amino-2-fluoroprop-2-enylidene]amino] 4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate (CID 139481363) is [(E)-[(E)-3-amino-2-fluoroprop-2-enylidene]amino] 4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate.
What is the SMILES notation for [(E)-[(E)-3-amino-2-fluoroprop-2-enylidene]amino] 4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?
The canonical SMILES for [(E)-[(E)-3-amino-2-fluoroprop-2-enylidene]amino] 4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate is N/C=C(F)\C=N\OC(=O)CCCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F.
What is the InChIKey of [(E)-[(E)-3-amino-2-fluoroprop-2-enylidene]amino] 4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?
The InChIKey is WAKWFOVEEZYHBO-OVOMSDCHSA-N. The full InChI is InChI=1S/C21H30F3N5O2/c22-17(13-25)14-27-31-20(30)7-4-12-29(15-19(23)24)11-2-1-6-18-9-8-16-5-3-10-26-21(16)28-18/h8-9,13-14,19H,1-7,10-12,15,25H2,(H,26,28)/b17-13+,27-14+.
What are the key properties of [(E)-[(E)-3-amino-2-fluoroprop-2-enylidene]amino] 4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?
[(E)-[(E)-3-amino-2-fluoroprop-2-enylidene]amino] 4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate has a molecular weight of 441.50 g/mol, XLogP of 3.41, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(E)-3-amino-2-fluoroprop-2-enylidene]amino] 4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate is sourced from PubChem (CID 139481363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).