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]methanesulfonamide

C25H30Cl2F3N7O2S — CID 134210737

IUPACN-[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]methanesulfonamide
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC([C@@H]4CCCN(CCNS(C)(=O)=O)C4)C3)nc21
InChIInChI=1S/C25H30Cl2F3N7O2S/c1-15(19-6-5-18(26)10-20(19)27)37-24-22(23(34-37)25(28,29)30)31-11-21(33-24)36-13-17(14-36)16-4-3-8-35(12-16)9-7-32-40(2,38)39/h5-6,10-11,15-17,32H,3-4,7-9,12-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyXJJISLZNQCYITH-HZPDHXFCSA-N
MW620.53 g/mol
LogP4.46
Rot. Bonds8

About 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]methanesulfonamide

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]methanesulfonamide (PubChem CID 134210737) has the molecular formula C25H30Cl2F3N7O2S and a molecular weight of 620.53 g/mol. Its IUPAC name is 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]methanesulfonamide.

Molecular Properties

Compound NameN-[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]methanesulfonamide
PubChem CID134210737
Molecular FormulaC25H30Cl2F3N7O2S
Molecular Weight620.53 g/mol
Exact Mass619.15
IUPAC NameN-[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]methanesulfonamide
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC([C@@H]4CCCN(CCNS(C)(=O)=O)C4)C3)nc21
InChIInChI=1S/C25H30Cl2F3N7O2S/c1-15(19-6-5-18(26)10-20(19)27)37-24-22(23(34-37)25(28,29)30)31-11-21(33-24)36-13-17(14-36)16-4-3-8-35(12-16)9-7-32-40(2,38)39/h5-6,10-11,15-17,32H,3-4,7-9,12-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyXJJISLZNQCYITH-HZPDHXFCSA-N
XLogP4.46
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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]methanesulfonamide?
The IUPAC name of 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]methanesulfonamide (CID 134210737) is 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]methanesulfonamide.
What is the SMILES notation for 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]methanesulfonamide?
The canonical SMILES for 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]methanesulfonamide is C[C@H](c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC([C@@H]4CCCN(CCNS(C)(=O)=O)C4)C3)nc21.
What is the InChIKey of 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]methanesulfonamide?
The InChIKey is XJJISLZNQCYITH-HZPDHXFCSA-N. The full InChI is InChI=1S/C25H30Cl2F3N7O2S/c1-15(19-6-5-18(26)10-20(19)27)37-24-22(23(34-37)25(28,29)30)31-11-21(33-24)36-13-17(14-36)16-4-3-8-35(12-16)9-7-32-40(2,38)39/h5-6,10-11,15-17,32H,3-4,7-9,12-14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 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]methanesulfonamide?
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]methanesulfonamide has a molecular weight of 620.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]methanesulfonamide is sourced from PubChem (CID 134210737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).