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

C34H37F6N7O6 — CID 159178571

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-[(2-phenoxyacetyl)amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCc1c(NC[C@H](NC(=O)COc2ccccc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C30H37N7O4.C4F6O2/c1-2-23-28(32-17-25(30(39)40)35-26(38)18-41-22-8-4-3-5-9-22)33-19-34-29(23)37-15-12-20(13-16-37)24-11-10-21-7-6-14-31-27(21)36-24;5-3(6,7)1(11)2(12)4(8,9)10/h3-5,8-11,19-20,25H,2,6-7,12-18H2,1H3,(H,31,36)(H,35,38)(H,39,40)(H,32,33,34);/t25-;/m0./s1
InChIKeyKMPBCFXMHGPIDE-UQIIZPHYSA-N
MW753.70 g/mol
LogP4.49
Rot. Bonds12

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-[(2-phenoxyacetyl)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-[(2-phenoxyacetyl)amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 159178571) has the molecular formula C34H37F6N7O6 and a molecular weight of 753.70 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-[(2-phenoxyacetyl)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-[(2-phenoxyacetyl)amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID159178571
Molecular FormulaC34H37F6N7O6
Molecular Weight753.70 g/mol
Exact Mass753.27
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-[(2-phenoxyacetyl)amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCc1c(NC[C@H](NC(=O)COc2ccccc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C30H37N7O4.C4F6O2/c1-2-23-28(32-17-25(30(39)40)35-26(38)18-41-22-8-4-3-5-9-22)33-19-34-29(23)37-15-12-20(13-16-37)24-11-10-21-7-6-14-31-27(21)36-24;5-3(6,7)1(11)2(12)4(8,9)10/h3-5,8-11,19-20,25H,2,6-7,12-18H2,1H3,(H,31,36)(H,35,38)(H,39,40)(H,32,33,34);/t25-;/m0./s1
InChIKeyKMPBCFXMHGPIDE-UQIIZPHYSA-N
XLogP4.49
TPSA175.74 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.70
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-[(2-phenoxyacetyl)amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione with MolForge

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Related Compounds

5-[(4-Methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891882
(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44528122
1-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 119098950
2-(4-Ethylphenoxy)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
CID 119098981
1-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone
CID 119099005
US11440899, Example 84
CID 138571328
US11440899, Example 97
CID 138571429
(2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463568
(2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
CID 139463608
(2S)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139463645
(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463861
(2S)-2-[(5-bromopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463890

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-[(2-phenoxyacetyl)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-[(2-phenoxyacetyl)amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 159178571) 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-[(2-phenoxyacetyl)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-[(2-phenoxyacetyl)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-[(2-phenoxyacetyl)amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CCc1c(NC[C@H](NC(=O)COc2ccccc2)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-[(2-phenoxyacetyl)amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is KMPBCFXMHGPIDE-UQIIZPHYSA-N. The full InChI is InChI=1S/C30H37N7O4.C4F6O2/c1-2-23-28(32-17-25(30(39)40)35-26(38)18-41-22-8-4-3-5-9-22)33-19-34-29(23)37-15-12-20(13-16-37)24-11-10-21-7-6-14-31-27(21)36-24;5-3(6,7)1(11)2(12)4(8,9)10/h3-5,8-11,19-20,25H,2,6-7,12-18H2,1H3,(H,31,36)(H,35,38)(H,39,40)(H,32,33,34);/t25-;/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-[(2-phenoxyacetyl)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-[(2-phenoxyacetyl)amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 753.70 g/mol, XLogP of 4.49, 12 rotatable bonds, 4 hydrogen bond donors, and 11 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-[(2-phenoxyacetyl)amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 159178571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).