2-[[5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid

C31H32F3N5O5 — CID 171930690

IUPAC2-[[5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cn(CC(Cc2ccc3ccccc3c2)C(=O)O)c(=O)nc1N1CCC(Nc2ccccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N5O3.C2HF3O2/c1-20-18-34(19-24(28(35)36)17-21-9-10-22-6-2-3-7-23(22)16-21)29(37)32-27(20)33-14-11-25(12-15-33)31-26-8-4-5-13-30-26;3-2(4,5)1(6)7/h2-10,13,16,18,24-25H,11-12,14-15,17,19H2,1H3,(H,30,31)(H,35,36);(H,6,7)
InChIKeyYGTSQXSLGBRDGV-UHFFFAOYSA-N
MW611.62 g/mol
LogP4.76
Rot. Bonds8

About 2-[[5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid

2-[[5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171930690) has the molecular formula C31H32F3N5O5 and a molecular weight of 611.62 g/mol. Its IUPAC name is 2-[[5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID171930690
Molecular FormulaC31H32F3N5O5
Molecular Weight611.62 g/mol
Exact Mass611.24
IUPAC Name2-[[5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cn(CC(Cc2ccc3ccccc3c2)C(=O)O)c(=O)nc1N1CCC(Nc2ccccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N5O3.C2HF3O2/c1-20-18-34(19-24(28(35)36)17-21-9-10-22-6-2-3-7-23(22)16-21)29(37)32-27(20)33-14-11-25(12-15-33)31-26-8-4-5-13-30-26;3-2(4,5)1(6)7/h2-10,13,16,18,24-25H,11-12,14-15,17,19H2,1H3,(H,30,31)(H,35,36);(H,6,7)
InChIKeyYGTSQXSLGBRDGV-UHFFFAOYSA-N
XLogP4.76
TPSA137.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.62
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-5-(oxan-4-yl)-2-oxopyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid
CID 171930336
4-[5-methyl-2-oxo-4-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid
CID 171927028
2-[[4-[4-(1,3-dihydrobenzimidazol-1-ium-2-ylideneamino)piperidin-1-yl]-2-oxo-5-(2-phenylethyl)pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetate
CID 139996051
2-(naphthalen-2-ylmethyl)butanoic acid
CID 77427365
N-(1-pyrimidin-2-ylpiperidin-4-yl)pyridin-2-amine
CID 47054044
N-(1-methylpiperidin-4-yl)pyridin-2-amine;dihydrochloride
CID 174544706
3-[4-(pyridin-2-ylamino)piperidin-1-yl]propanoic acid
CID 134069519
2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245404
2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 120527157
[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[4-(pyridin-2-ylamino)piperidin-1-yl]methanone
CID 72878455
(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[4-(pyridin-2-ylamino)piperidin-1-yl]methanone
CID 72896278
2-[(1-propylpiperidin-4-yl)amino]pyridine-4-carboxylic acid
CID 60708962

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid (CID 171930690) is 2-[[5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid is Cc1cn(CC(Cc2ccc3ccccc3c2)C(=O)O)c(=O)nc1N1CCC(Nc2ccccn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YGTSQXSLGBRDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3.C2HF3O2/c1-20-18-34(19-24(28(35)36)17-21-9-10-22-6-2-3-7-23(22)16-21)29(37)32-27(20)33-14-11-25(12-15-33)31-26-8-4-5-13-30-26;3-2(4,5)1(6)7/h2-10,13,16,18,24-25H,11-12,14-15,17,19H2,1H3,(H,30,31)(H,35,36);(H,6,7).
What are the key properties of 2-[[5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid?
2-[[5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 611.62 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171930690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).