2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]pyridine-3-carboxamide;5-(trifluoromethyl)pyridin-2-amine

C38H40F7N7O6 — CID 171925727

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]pyridine-3-carboxamide;5-(trifluoromethyl)pyridin-2-amine
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(C(N)=O)cn1.CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)O.Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H20F2N4O3.C13H15F2NO3.C6H5F3N2/c1-2-3-15(19(28)25-16-5-4-12(10-23-16)18(22)27)24-17(26)8-11-6-13(20)9-14(21)7-11;1-2-3-11(13(18)19)16-12(17)6-8-4-9(14)7-10(15)5-8;7-6(8,9)4-1-2-5(10)11-3-4/h4-7,9-10,15H,2-3,8H2,1H3,(H2,22,27)(H,24,26)(H,23,25,28);4-5,7,11H,2-3,6H2,1H3,(H,16,17)(H,18,19);1-3H,(H2,10,11)
InChIKeyPIFLSDZXYPWDRN-UHFFFAOYSA-N
MW823.77 g/mol
LogP5.48
Rot. Bonds14

About 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]pyridine-3-carboxamide;5-(trifluoromethyl)pyridin-2-amine

2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]pyridine-3-carboxamide;5-(trifluoromethyl)pyridin-2-amine (PubChem CID 171925727) has the molecular formula C38H40F7N7O6 and a molecular weight of 823.77 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]pyridine-3-carboxamide;5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]pyridine-3-carboxamide;5-(trifluoromethyl)pyridin-2-amine
PubChem CID171925727
Molecular FormulaC38H40F7N7O6
Molecular Weight823.77 g/mol
Exact Mass823.29
IUPAC Name2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]pyridine-3-carboxamide;5-(trifluoromethyl)pyridin-2-amine
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(C(N)=O)cn1.CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)O.Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H20F2N4O3.C13H15F2NO3.C6H5F3N2/c1-2-3-15(19(28)25-16-5-4-12(10-23-16)18(22)27)24-17(26)8-11-6-13(20)9-14(21)7-11;1-2-3-11(13(18)19)16-12(17)6-8-4-9(14)7-10(15)5-8;7-6(8,9)4-1-2-5(10)11-3-4/h4-7,9-10,15H,2-3,8H2,1H3,(H2,22,27)(H,24,26)(H,23,25,28);4-5,7,11H,2-3,6H2,1H3,(H,16,17)(H,18,19);1-3H,(H2,10,11)
InChIKeyPIFLSDZXYPWDRN-UHFFFAOYSA-N
XLogP5.48
TPSA219.49 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.77
LogP ≤ 55.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]pyridine-3-carboxamide;5-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]pyridine-3-carboxamide;5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]pyridine-3-carboxamide;5-(trifluoromethyl)pyridin-2-amine (CID 171925727) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]pyridine-3-carboxamide;5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]pyridine-3-carboxamide;5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]pyridine-3-carboxamide;5-(trifluoromethyl)pyridin-2-amine is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(C(N)=O)cn1.CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)O.Nc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]pyridine-3-carboxamide;5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is PIFLSDZXYPWDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O3.C13H15F2NO3.C6H5F3N2/c1-2-3-15(19(28)25-16-5-4-12(10-23-16)18(22)27)24-17(26)8-11-6-13(20)9-14(21)7-11;1-2-3-11(13(18)19)16-12(17)6-8-4-9(14)7-10(15)5-8;7-6(8,9)4-1-2-5(10)11-3-4/h4-7,9-10,15H,2-3,8H2,1H3,(H2,22,27)(H,24,26)(H,23,25,28);4-5,7,11H,2-3,6H2,1H3,(H,16,17)(H,18,19);1-3H,(H2,10,11).
What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]pyridine-3-carboxamide;5-(trifluoromethyl)pyridin-2-amine?
2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]pyridine-3-carboxamide;5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 823.77 g/mol, XLogP of 5.48, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]pyridine-3-carboxamide;5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 171925727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).