ethane;N-piperidin-4-yl-4-[[5-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C29H35F3N6O2 — CID 143916215

IUPACethane;N-piperidin-4-yl-4-[[5-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCC.CC.O=C(NC1CCNCC1)c1ccc(Nc2nc3cccc(-c4cccc(OC(F)(F)F)c4)n3n2)cc1
InChIInChI=1S/C25H23F3N6O2.2C2H6/c26-25(27,28)36-20-4-1-3-17(15-20)21-5-2-6-22-32-24(33-34(21)22)31-18-9-7-16(8-10-18)23(35)30-19-11-13-29-14-12-19;2*1-2/h1-10,15,19,29H,11-14H2,(H,30,35)(H,31,33);2*1-2H3
InChIKeyBTZPQKXABXDWEX-UHFFFAOYSA-N
MW556.63 g/mol
LogP6.57
Rot. Bonds6

About ethane;N-piperidin-4-yl-4-[[5-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

ethane;N-piperidin-4-yl-4-[[5-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 143916215) has the molecular formula C29H35F3N6O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is ethane;N-piperidin-4-yl-4-[[5-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

Compound Nameethane;N-piperidin-4-yl-4-[[5-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID143916215
Molecular FormulaC29H35F3N6O2
Molecular Weight556.63 g/mol
Exact Mass556.28
IUPAC Nameethane;N-piperidin-4-yl-4-[[5-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCC.CC.O=C(NC1CCNCC1)c1ccc(Nc2nc3cccc(-c4cccc(OC(F)(F)F)c4)n3n2)cc1
InChIInChI=1S/C25H23F3N6O2.2C2H6/c26-25(27,28)36-20-4-1-3-17(15-20)21-5-2-6-22-32-24(33-34(21)22)31-18-9-7-16(8-10-18)23(35)30-19-11-13-29-14-12-19;2*1-2/h1-10,15,19,29H,11-14H2,(H,30,35)(H,31,33);2*1-2H3
InChIKeyBTZPQKXABXDWEX-UHFFFAOYSA-N
XLogP6.57
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Pyrazolo[3,4-d]pyrimidine 5
CID 6539956
3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-(tetrahydro-2H-pyran-4-yl)benzamide
CID 44406043
US9555022, Example 02.09
CID 54768802
US9555022, Example 02.44
CID 54770807
US9555022, Example 02.01
CID 54771711
US9663510, Example 01.07
CID 71577161
N-[(2-Methoxyphenyl)methyl]-4-({[1,2,3,4]tetrazolo[1,5-A]quinoxalin-4-YL}amino)benzamide
CID 15990023
N-(4-(4-amino-1-(1-benzylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817327
N-(4-(4-amino-1-(1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817330
N-(4-(4-amino-1-(1-(1-methylpiperidin-4-yl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817403
N-(4-(4-amino-1-(1-methylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817416
N-(4-(1-(1-(1-acetylpiperidin-4-yl)piperidin-4-yl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817425

Frequently Asked Questions

What is the IUPAC name of ethane;N-piperidin-4-yl-4-[[5-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The IUPAC name of ethane;N-piperidin-4-yl-4-[[5-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 143916215) is ethane;N-piperidin-4-yl-4-[[5-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.
What is the SMILES notation for ethane;N-piperidin-4-yl-4-[[5-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The canonical SMILES for ethane;N-piperidin-4-yl-4-[[5-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is CC.CC.O=C(NC1CCNCC1)c1ccc(Nc2nc3cccc(-c4cccc(OC(F)(F)F)c4)n3n2)cc1.
What is the InChIKey of ethane;N-piperidin-4-yl-4-[[5-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is BTZPQKXABXDWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2.2C2H6/c26-25(27,28)36-20-4-1-3-17(15-20)21-5-2-6-22-32-24(33-34(21)22)31-18-9-7-16(8-10-18)23(35)30-19-11-13-29-14-12-19;2*1-2/h1-10,15,19,29H,11-14H2,(H,30,35)(H,31,33);2*1-2H3.
What are the key properties of ethane;N-piperidin-4-yl-4-[[5-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
ethane;N-piperidin-4-yl-4-[[5-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 556.63 g/mol, XLogP of 6.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-piperidin-4-yl-4-[[5-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 143916215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).