(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

C30H34F3N7O3 — CID 59550810

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
SMILESCCc1c(NC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C30H34F3N7O3/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/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
InChIKeyBIDQXJFRFKMQPH-DEOSSOPVSA-N
MW597.64 g/mol
LogP4.49
Rot. Bonds9

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

(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 (PubChem CID 59550810) has the molecular formula C30H34F3N7O3 and a molecular weight of 597.64 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.

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
PubChem CID59550810
Molecular FormulaC30H34F3N7O3
Molecular Weight597.64 g/mol
Exact Mass597.27
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-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESCCc1c(NC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C30H34F3N7O3/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/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
InChIKeyBIDQXJFRFKMQPH-DEOSSOPVSA-N
XLogP4.49
TPSA132.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.64
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 with MolForge

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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?
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 (CID 59550810) 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.
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?
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 is CCc1c(NC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.
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?
The InChIKey is BIDQXJFRFKMQPH-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H34F3N7O3/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/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?
(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 has a molecular weight of 597.64 g/mol, XLogP of 4.49, 9 rotatable bonds, 4 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 59550810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).