methyl N-[2-[(3S)-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]carbamate

C26H30Cl2F3N7O2 — CID 134225214

IUPACmethyl N-[2-[(3S)-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]carbamate
SMILESCOC(=O)NCCN1CCC[C@@H](C2CN(c3cnc4c(C(F)(F)F)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C26H30Cl2F3N7O2/c1-15(19-6-5-18(27)10-20(19)28)38-24-22(23(35-38)26(29,30)31)33-11-21(34-24)37-13-17(14-37)16-4-3-8-36(12-16)9-7-32-25(39)40-2/h5-6,10-11,15-17H,3-4,7-9,12-14H2,1-2H3,(H,32,39)/t15-,16-/m1/s1
InChIKeyNCPVTVQIMJBQSG-HZPDHXFCSA-N
MW600.47 g/mol
LogP5.27
Rot. Bonds7

About methyl N-[2-[(3S)-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]carbamate

methyl N-[2-[(3S)-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]carbamate (PubChem CID 134225214) has the molecular formula C26H30Cl2F3N7O2 and a molecular weight of 600.47 g/mol. Its IUPAC name is methyl N-[2-[(3S)-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]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(3S)-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]carbamate
PubChem CID134225214
Molecular FormulaC26H30Cl2F3N7O2
Molecular Weight600.47 g/mol
Exact Mass599.18
IUPAC Namemethyl N-[2-[(3S)-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]carbamate
SMILESCOC(=O)NCCN1CCC[C@@H](C2CN(c3cnc4c(C(F)(F)F)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C26H30Cl2F3N7O2/c1-15(19-6-5-18(27)10-20(19)28)38-24-22(23(35-38)26(29,30)31)33-11-21(34-24)37-13-17(14-37)16-4-3-8-36(12-16)9-7-32-25(39)40-2/h5-6,10-11,15-17H,3-4,7-9,12-14H2,1-2H3,(H,32,39)/t15-,16-/m1/s1
InChIKeyNCPVTVQIMJBQSG-HZPDHXFCSA-N
XLogP5.27
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.47
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl N-[2-[(3S)-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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(3S)-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]carbamate?
The IUPAC name of methyl N-[2-[(3S)-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]carbamate (CID 134225214) is methyl N-[2-[(3S)-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]carbamate.
What is the SMILES notation for methyl N-[2-[(3S)-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]carbamate?
The canonical SMILES for methyl N-[2-[(3S)-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]carbamate is COC(=O)NCCN1CCC[C@@H](C2CN(c3cnc4c(C(F)(F)F)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.
What is the InChIKey of methyl N-[2-[(3S)-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]carbamate?
The InChIKey is NCPVTVQIMJBQSG-HZPDHXFCSA-N. The full InChI is InChI=1S/C26H30Cl2F3N7O2/c1-15(19-6-5-18(27)10-20(19)28)38-24-22(23(35-38)26(29,30)31)33-11-21(34-24)37-13-17(14-37)16-4-3-8-36(12-16)9-7-32-25(39)40-2/h5-6,10-11,15-17H,3-4,7-9,12-14H2,1-2H3,(H,32,39)/t15-,16-/m1/s1.
What are the key properties of methyl N-[2-[(3S)-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]carbamate?
methyl N-[2-[(3S)-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]carbamate has a molecular weight of 600.47 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(3S)-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]carbamate is sourced from PubChem (CID 134225214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).