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

C33H35F6N7O5 — CID 157387045

IUPAC(2S)-2-benzamido-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCc1c(NC[C@H](NC(=O)c2ccccc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H35N7O3.C4F6O2/c1-2-22-26(31-17-24(29(38)39)35-28(37)21-7-4-3-5-8-21)32-18-33-27(22)36-15-12-19(13-16-36)23-11-10-20-9-6-14-30-25(20)34-23;5-3(6,7)1(11)2(12)4(8,9)10/h3-5,7-8,10-11,18-19,24H,2,6,9,12-17H2,1H3,(H,30,34)(H,35,37)(H,38,39)(H,31,32,33);/t24-;/m0./s1
InChIKeyBLODIZZKBIQFJX-JIDHJSLPSA-N
MW723.68 g/mol
LogP4.72
Rot. Bonds10

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

(2S)-2-benzamido-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 157387045) has the molecular formula C33H35F6N7O5 and a molecular weight of 723.68 g/mol. Its IUPAC name is (2S)-2-benzamido-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name(2S)-2-benzamido-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID157387045
Molecular FormulaC33H35F6N7O5
Molecular Weight723.68 g/mol
Exact Mass723.26
IUPAC Name(2S)-2-benzamido-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCc1c(NC[C@H](NC(=O)c2ccccc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H35N7O3.C4F6O2/c1-2-22-26(31-17-24(29(38)39)35-28(37)21-7-4-3-5-8-21)32-18-33-27(22)36-15-12-19(13-16-36)23-11-10-20-9-6-14-30-25(20)34-23;5-3(6,7)1(11)2(12)4(8,9)10/h3-5,7-8,10-11,18-19,24H,2,6,9,12-17H2,1H3,(H,30,34)(H,35,37)(H,38,39)(H,31,32,33);/t24-;/m0./s1
InChIKeyBLODIZZKBIQFJX-JIDHJSLPSA-N
XLogP4.72
TPSA166.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.68
LogP ≤ 54.72
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)-2-benzamido-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione with MolForge

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Related Compounds

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
2-[(7R,9aS)-7-[8-amino-1-[4-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetic acid
CID 77107656
(S)-2-Benzoylamino-3-(5-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl-pentanoylamino)-propionic acid
CID 44393875
4-fluoro-N-[(1R)-1-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]benzamide
CID 162666191
[4-[5-[2-(6-Amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 58072712
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyridin-2-ylpyridin-2-yl)methanone
CID 130341533
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenylpyridin-2-yl)methanone
CID 130341623
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(5-methylpyridin-2-yl)pyridin-2-yl]methanone
CID 130341922
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyridin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-ylpyridin-2-yl)methanone
CID 130342101
(S)-4-((2-(dimethylamino)-2-oxoethyl) (4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl) butyl)amino)-2-((2-(trifluoromethyl)pyrimidin-4-yl) amino) butanoic Acid
CID 139464264
(2S)-4-[[2-(dimethylamino)-2-oxoethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
CID 139464425
(2S)-2-benzamido-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
CID 146208947

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of (2S)-2-benzamido-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 157387045) is (2S)-2-benzamido-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for (2S)-2-benzamido-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for (2S)-2-benzamido-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CCc1c(NC[C@H](NC(=O)c2ccccc2)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)-2-benzamido-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is BLODIZZKBIQFJX-JIDHJSLPSA-N. The full InChI is InChI=1S/C29H35N7O3.C4F6O2/c1-2-22-26(31-17-24(29(38)39)35-28(37)21-7-4-3-5-8-21)32-18-33-27(22)36-15-12-19(13-16-36)23-11-10-20-9-6-14-30-25(20)34-23;5-3(6,7)1(11)2(12)4(8,9)10/h3-5,7-8,10-11,18-19,24H,2,6,9,12-17H2,1H3,(H,30,34)(H,35,37)(H,38,39)(H,31,32,33);/t24-;/m0./s1.
What are the key properties of (2S)-2-benzamido-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
(2S)-2-benzamido-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 723.68 g/mol, XLogP of 4.72, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 157387045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).