N-[2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide

C26H30Cl2F3N7O — CID 134210761

IUPACN-[2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCN1CCCC(C2CN(c3cnc4c(C(F)(F)F)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C26H30Cl2F3N7O/c1-15(20-6-5-19(27)10-21(20)28)38-25-23(24(35-38)26(29,30)31)33-11-22(34-25)37-13-18(14-37)17-4-3-8-36(12-17)9-7-32-16(2)39/h5-6,10-11,15,17-18H,3-4,7-9,12-14H2,1-2H3,(H,32,39)/t15-,17?/m1/s1
InChIKeyOZAWDFGWFKTHRM-LDCVWXEPSA-N
MW584.47 g/mol
LogP5.05
Rot. Bonds7

About N-[2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide

N-[2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide (PubChem CID 134210761) has the molecular formula C26H30Cl2F3N7O and a molecular weight of 584.47 g/mol. Its IUPAC name is N-[2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide
PubChem CID134210761
Molecular FormulaC26H30Cl2F3N7O
Molecular Weight584.47 g/mol
Exact Mass583.18
IUPAC NameN-[2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCN1CCCC(C2CN(c3cnc4c(C(F)(F)F)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C26H30Cl2F3N7O/c1-15(20-6-5-19(27)10-21(20)28)38-25-23(24(35-38)26(29,30)31)33-11-22(34-25)37-13-18(14-37)17-4-3-8-36(12-17)9-7-32-16(2)39/h5-6,10-11,15,17-18H,3-4,7-9,12-14H2,1-2H3,(H,32,39)/t15-,17?/m1/s1
InChIKeyOZAWDFGWFKTHRM-LDCVWXEPSA-N
XLogP5.05
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide (CID 134210761) is N-[2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide is CC(=O)NCCN1CCCC(C2CN(c3cnc4c(C(F)(F)F)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.
What is the InChIKey of N-[2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide?
The InChIKey is OZAWDFGWFKTHRM-LDCVWXEPSA-N. The full InChI is InChI=1S/C26H30Cl2F3N7O/c1-15(20-6-5-19(27)10-21(20)28)38-25-23(24(35-38)26(29,30)31)33-11-22(34-25)37-13-18(14-37)17-4-3-8-36(12-17)9-7-32-16(2)39/h5-6,10-11,15,17-18H,3-4,7-9,12-14H2,1-2H3,(H,32,39)/t15-,17?/m1/s1.
What are the key properties of N-[2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide?
N-[2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide has a molecular weight of 584.47 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 134210761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).