(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C34H34F9N7O5 — CID 158218493

IUPAC(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCc1c(NC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C30H34F3N7O3.C4F6O2/c1-2-22-26(35-16-24(29(42)43)39-28(41)20-5-3-7-21(15-20)30(31,32)33)36-17-37-27(22)40-13-10-18(11-14-40)23-9-8-19-6-4-12-34-25(19)38-23;5-3(6,7)1(11)2(12)4(8,9)10/h3,5,7-9,15,17-18,24H,2,4,6,10-14,16H2,1H3,(H,34,38)(H,39,41)(H,42,43)(H,35,36,37);/t24-;/m0./s1
InChIKeyGCYMWQRQOYIVAX-JIDHJSLPSA-N
MW791.67 g/mol
LogP5.74
Rot. Bonds10

About (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione

(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 158218493) has the molecular formula C34H34F9N7O5 and a molecular weight of 791.67 g/mol. Its IUPAC name is (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID158218493
Molecular FormulaC34H34F9N7O5
Molecular Weight791.67 g/mol
Exact Mass791.25
IUPAC Name(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCc1c(NC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C30H34F3N7O3.C4F6O2/c1-2-22-26(35-16-24(29(42)43)39-28(41)20-5-3-7-21(15-20)30(31,32)33)36-17-37-27(22)40-13-10-18(11-14-40)23-9-8-19-6-4-12-34-25(19)38-23;5-3(6,7)1(11)2(12)4(8,9)10/h3,5,7-9,15,17-18,24H,2,4,6,10-14,16H2,1H3,(H,34,38)(H,39,41)(H,42,43)(H,35,36,37);/t24-;/m0./s1
InChIKeyGCYMWQRQOYIVAX-JIDHJSLPSA-N
XLogP5.74
TPSA166.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.67
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione with MolForge

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Related Compounds

6-[2-[[5-(4-Ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
CID 168273323
2-((7R,9aS)-7-(8-amino-1-(4-((4-(trifluoromethyl)pyridin-2-yl)carbamoyl)phenyl)imidazo[1,5-a]pyrazin-3-yl)-4-oxohexahydro-1H-pyrido[1,2-a]pyrazin-2(6H)-yl)-2-methylpropanoic acid
CID 76902378
(2S)-2-benzamido-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
CID 146209178
(2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 146209195
3-Amino-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 44264657
5-Benzyl-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 51358927
3-[4-(3,5-difluorobenzoyl)piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)pyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 127024252
3-[1-[2-(Cyclopropylamino)-7-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid
CID 155563953
(2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)piperidin-1-yl]butanoic acid
CID 146208940
US20240336593, Example 121
CID 170207803
(2S)-4-[(3S)-4-acetyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]-2-benzamidobutanoic acid
CID 146208962
2-[7-[(6-methylpyridin-3-yl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetic acid
CID 11192614

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 158218493) is (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CCc1c(NC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is GCYMWQRQOYIVAX-JIDHJSLPSA-N. The full InChI is InChI=1S/C30H34F3N7O3.C4F6O2/c1-2-22-26(35-16-24(29(42)43)39-28(41)20-5-3-7-21(15-20)30(31,32)33)36-17-37-27(22)40-13-10-18(11-14-40)23-9-8-19-6-4-12-34-25(19)38-23;5-3(6,7)1(11)2(12)4(8,9)10/h3,5,7-9,15,17-18,24H,2,4,6,10-14,16H2,1H3,(H,34,38)(H,39,41)(H,42,43)(H,35,36,37);/t24-;/m0./s1.
What are the key properties of (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 791.67 g/mol, XLogP of 5.74, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 158218493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).