ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

C27H36F3N7O — CID 144903522

IUPACethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCC.CCN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)CC1
InChIInChI=1S/C25H30F3N7O.C2H6/c1-2-34-11-9-20(10-12-34)35-16-19(14-31-35)32-24-30-15-21(25(26,27)28)22(33-24)8-7-17-5-3-4-6-18(17)13-23(29)36;1-2/h3-6,14-16,20H,2,7-13H2,1H3,(H2,29,36)(H,30,32,33);1-2H3
InChIKeyVUNNPOZSRAEVMR-UHFFFAOYSA-N
MW531.63 g/mol
LogP4.93
Rot. Bonds9

About ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 144903522) has the molecular formula C27H36F3N7O and a molecular weight of 531.63 g/mol. Its IUPAC name is ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Nameethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
PubChem CID144903522
Molecular FormulaC27H36F3N7O
Molecular Weight531.63 g/mol
Exact Mass531.29
IUPAC Nameethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCC.CCN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)CC1
InChIInChI=1S/C25H30F3N7O.C2H6/c1-2-34-11-9-20(10-12-34)35-16-19(14-31-35)32-24-30-15-21(25(26,27)28)22(33-24)8-7-17-5-3-4-6-18(17)13-23(29)36;1-2/h3-6,14-16,20H,2,7-13H2,1H3,(H2,29,36)(H,30,32,33);1-2H3
InChIKeyVUNNPOZSRAEVMR-UHFFFAOYSA-N
XLogP4.93
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[2-[2-[[1-(1-ethylpiperidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 118325495
2-[2-[2-[2-[[1-[1-(2-methyliminoethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 123888967
2-[2-[2-[2-[[1-(1-acetylpiperidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 118325444
2-[4-[1-amino-2-[2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethylidene]-2-[2-[2-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]acetamide
CID 123254859
2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 157250754
2-[2-[2-[2-[4-(azetidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 73054869
tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 71229344
CID 90049683
CID 90049683
tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
CID 71232246
ethane;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butanamide
CID 144572148
3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylic acid
CID 90007906
2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 161098678

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The IUPAC name of ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (CID 144903522) is ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The canonical SMILES for ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is CC.CCN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)CC1.
What is the InChIKey of ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The InChIKey is VUNNPOZSRAEVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O.C2H6/c1-2-34-11-9-20(10-12-34)35-16-19(14-31-35)32-24-30-15-21(25(26,27)28)22(33-24)8-7-17-5-3-4-6-18(17)13-23(29)36;1-2/h3-6,14-16,20H,2,7-13H2,1H3,(H2,29,36)(H,30,32,33);1-2H3.
What are the key properties of ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 531.63 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 144903522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).