[2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl] hydrogen carbonate

C25H24F3N5O5 — CID 67211871

IUPAC[2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl] hydrogen carbonate
SMILESCOc1ccccc1-c1ccc(OC(=O)O)c(N2CCCC(Nc3ccc(C(=O)C(F)(F)F)c(N)n3)C2)n1
InChIInChI=1S/C25H24F3N5O5/c1-37-18-7-3-2-6-15(18)17-9-10-19(38-24(35)36)23(31-17)33-12-4-5-14(13-33)30-20-11-8-16(22(29)32-20)21(34)25(26,27)28/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,35,36)(H3,29,30,32)
InChIKeyNGCSPWVWLKMOOS-UHFFFAOYSA-N
MW531.49 g/mol
LogP4.62
Rot. Bonds7

About [2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl] hydrogen carbonate

[2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl] hydrogen carbonate (PubChem CID 67211871) has the molecular formula C25H24F3N5O5 and a molecular weight of 531.49 g/mol. Its IUPAC name is [2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl] hydrogen carbonate
PubChem CID67211871
Molecular FormulaC25H24F3N5O5
Molecular Weight531.49 g/mol
Exact Mass531.17
IUPAC Name[2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl] hydrogen carbonate
SMILESCOc1ccccc1-c1ccc(OC(=O)O)c(N2CCCC(Nc3ccc(C(=O)C(F)(F)F)c(N)n3)C2)n1
InChIInChI=1S/C25H24F3N5O5/c1-37-18-7-3-2-6-15(18)17-9-10-19(38-24(35)36)23(31-17)33-12-4-5-14(13-33)30-20-11-8-16(22(29)32-20)21(34)25(26,27)28/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,35,36)(H3,29,30,32)
InChIKeyNGCSPWVWLKMOOS-UHFFFAOYSA-N
XLogP4.62
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl] hydrogen carbonate with MolForge

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Related Compounds

methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyridine-3-carboxylate;hydrochloride
CID 123607019
N-[1-(2-methoxyphenyl)piperidin-3-yl]-6-methylpyridin-2-amine
CID 133483342
1-tert-butyl-N-[1-(2-methoxyphenyl)piperidin-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
CID 86965624
6-(2-methoxyphenyl)pyridine-2,3-dicarboxylic acid
CID 10923717
2-tert-butyl-6-(2-methoxyphenyl)pyridine-3-carboxylic acid
CID 116533920
N-cyclopentyl-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 4603788
2-[3-[[6-(aminodiazenyl)-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(3-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 118312395
N-[(2-amino-3-pyridinyl)sulfonyl]-6-(2-methoxyphenyl)-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 175515724
2,2,2-trifluoro-N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 136514261
4-chloro-6-(2-methoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 68953049
1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 121070532
2-[3-(methylamino)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79875720

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl] hydrogen carbonate?
The IUPAC name of [2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl] hydrogen carbonate (CID 67211871) is [2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl] hydrogen carbonate?
The canonical SMILES for [2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl] hydrogen carbonate is COc1ccccc1-c1ccc(OC(=O)O)c(N2CCCC(Nc3ccc(C(=O)C(F)(F)F)c(N)n3)C2)n1.
What is the InChIKey of [2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl] hydrogen carbonate?
The InChIKey is NGCSPWVWLKMOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O5/c1-37-18-7-3-2-6-15(18)17-9-10-19(38-24(35)36)23(31-17)33-12-4-5-14(13-33)30-20-11-8-16(22(29)32-20)21(34)25(26,27)28/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,35,36)(H3,29,30,32).
What are the key properties of [2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl] hydrogen carbonate?
[2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl] hydrogen carbonate has a molecular weight of 531.49 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 67211871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).