4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl 4-amino-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate

C21H27F3N6O2 — CID 175520446

IUPAC4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl 4-amino-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate
SMILESNCCC(Nc1ccnc(C(F)(F)F)n1)C(=O)OCCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C21H27F3N6O2/c22-21(23,24)20-27-12-9-17(30-20)29-16(8-10-25)19(31)32-13-2-1-5-15-7-6-14-4-3-11-26-18(14)28-15/h6-7,9,12,16H,1-5,8,10-11,13,25H2,(H,26,28)(H,27,29,30)
InChIKeyOLGIGQSVXJLVHF-UHFFFAOYSA-N
MW452.48 g/mol
LogP2.94
Rot. Bonds10

About 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl 4-amino-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate

4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl 4-amino-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate (PubChem CID 175520446) has the molecular formula C21H27F3N6O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl 4-amino-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate.

Molecular Properties

Compound Name4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl 4-amino-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate
PubChem CID175520446
Molecular FormulaC21H27F3N6O2
Molecular Weight452.48 g/mol
Exact Mass452.21
IUPAC Name4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl 4-amino-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate
SMILESNCCC(Nc1ccnc(C(F)(F)F)n1)C(=O)OCCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C21H27F3N6O2/c22-21(23,24)20-27-12-9-17(30-20)29-16(8-10-25)19(31)32-13-2-1-5-15-7-6-14-4-3-11-26-18(14)28-15/h6-7,9,12,16H,1-5,8,10-11,13,25H2,(H,26,28)(H,27,29,30)
InChIKeyOLGIGQSVXJLVHF-UHFFFAOYSA-N
XLogP2.94
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
CID 156690278
2-methylpropyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate
CID 139481539
2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483390
(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
4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid
CID 139463305
[1-carboxy-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]propyl]azanide;yttrium
CID 171833196
7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol
CID 123531103
7-[5-methylidene-8-(2,2,2-trifluoroethoxy)octyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 139473699
N-[2-hydroxy-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]acetamide
CID 174333314
(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
(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
ethane-1,2-diamine;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10181888

Frequently Asked Questions

What is the IUPAC name of 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl 4-amino-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate?
The IUPAC name of 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl 4-amino-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate (CID 175520446) is 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl 4-amino-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate.
What is the SMILES notation for 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl 4-amino-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate?
The canonical SMILES for 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl 4-amino-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate is NCCC(Nc1ccnc(C(F)(F)F)n1)C(=O)OCCCCc1ccc2c(n1)NCCC2.
What is the InChIKey of 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl 4-amino-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate?
The InChIKey is OLGIGQSVXJLVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O2/c22-21(23,24)20-27-12-9-17(30-20)29-16(8-10-25)19(31)32-13-2-1-5-15-7-6-14-4-3-11-26-18(14)28-15/h6-7,9,12,16H,1-5,8,10-11,13,25H2,(H,26,28)(H,27,29,30).
What are the key properties of 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl 4-amino-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate?
4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl 4-amino-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate has a molecular weight of 452.48 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl 4-amino-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate is sourced from PubChem (CID 175520446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).