ethyl 5-cyano-6-[4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

C22H23F3N6O3 — CID 137249775

IUPACethyl 5-cyano-6-[4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(Cc3cc(=O)[nH]c(C4CC4)n3)CC2)nc1C(F)(F)F
InChIInChI=1S/C22H23F3N6O3/c1-2-34-21(33)16-9-14(11-26)20(29-18(16)22(23,24)25)31-7-5-30(6-8-31)12-15-10-17(32)28-19(27-15)13-3-4-13/h9-10,13H,2-8,12H2,1H3,(H,27,28,32)
InChIKeyKMZBMPPDSWQPEC-UHFFFAOYSA-N
MW476.46 g/mol
LogP2.43
Rot. Bonds6

About ethyl 5-cyano-6-[4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 5-cyano-6-[4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 137249775) has the molecular formula C22H23F3N6O3 and a molecular weight of 476.46 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID137249775
Molecular FormulaC22H23F3N6O3
Molecular Weight476.46 g/mol
Exact Mass476.18
IUPAC Nameethyl 5-cyano-6-[4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(Cc3cc(=O)[nH]c(C4CC4)n3)CC2)nc1C(F)(F)F
InChIInChI=1S/C22H23F3N6O3/c1-2-34-21(33)16-9-14(11-26)20(29-18(16)22(23,24)25)31-7-5-30(6-8-31)12-15-10-17(32)28-19(27-15)13-3-4-13/h9-10,13H,2-8,12H2,1H3,(H,27,28,32)
InChIKeyKMZBMPPDSWQPEC-UHFFFAOYSA-N
XLogP2.43
TPSA115.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-cyano-6-[4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-cyano-6-(1,4-diazepan-1-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 2747102
ethyl 5-cyano-6-[4-[(2-methylphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 24752270
ethyl 5-cyano-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 24752131
ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
CID 24794679
ethyl 5-cyano-6-[(3R)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 129395444
1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 68918085
1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid
CID 86621587
ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 24794533
ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 158406625
ethyl 6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate
CID 1473894
ethyl 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
CID 68913702
2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid
CID 68913144

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 137249775) is ethyl 5-cyano-6-[4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(Cc3cc(=O)[nH]c(C4CC4)n3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is KMZBMPPDSWQPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O3/c1-2-34-21(33)16-9-14(11-26)20(29-18(16)22(23,24)25)31-7-5-30(6-8-31)12-15-10-17(32)28-19(27-15)13-3-4-13/h9-10,13H,2-8,12H2,1H3,(H,27,28,32).
What are the key properties of ethyl 5-cyano-6-[4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 476.46 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 137249775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).