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

C27H34Cl2F3N7O2S — CID 134211074

IUPACN-[2-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide
SMILESCC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC([C@H]4CCCN(CCNS(=O)(=O)C(C)C)C4)C3)nc21
InChIInChI=1S/C27H34Cl2F3N7O2S/c1-16(2)42(40,41)34-8-10-37-9-4-5-18(13-37)19-14-38(15-19)23-12-33-24-25(27(30,31)32)36-39(26(24)35-23)17(3)21-7-6-20(28)11-22(21)29/h6-7,11-12,16-19,34H,4-5,8-10,13-15H2,1-3H3/t17?,18-/m0/s1
InChIKeyYWJCVQJTBTUDJN-ZVAWYAOSSA-N
MW648.58 g/mol
LogP5.24
Rot. Bonds9

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

N-[2-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide (PubChem CID 134211074) has the molecular formula C27H34Cl2F3N7O2S and a molecular weight of 648.58 g/mol. Its IUPAC name is N-[2-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide
PubChem CID134211074
Molecular FormulaC27H34Cl2F3N7O2S
Molecular Weight648.58 g/mol
Exact Mass647.18
IUPAC NameN-[2-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide
SMILESCC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC([C@H]4CCCN(CCNS(=O)(=O)C(C)C)C4)C3)nc21
InChIInChI=1S/C27H34Cl2F3N7O2S/c1-16(2)42(40,41)34-8-10-37-9-4-5-18(13-37)19-14-38(15-19)23-12-33-24-25(27(30,31)32)36-39(26(24)35-23)17(3)21-7-6-20(28)11-22(21)29/h6-7,11-12,16-19,34H,4-5,8-10,13-15H2,1-3H3/t17?,18-/m0/s1
InChIKeyYWJCVQJTBTUDJN-ZVAWYAOSSA-N
XLogP5.24
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.58
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide?
The IUPAC name of N-[2-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide (CID 134211074) is N-[2-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide.
What is the SMILES notation for N-[2-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide?
The canonical SMILES for N-[2-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide is CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC([C@H]4CCCN(CCNS(=O)(=O)C(C)C)C4)C3)nc21.
What is the InChIKey of N-[2-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide?
The InChIKey is YWJCVQJTBTUDJN-ZVAWYAOSSA-N. The full InChI is InChI=1S/C27H34Cl2F3N7O2S/c1-16(2)42(40,41)34-8-10-37-9-4-5-18(13-37)19-14-38(15-19)23-12-33-24-25(27(30,31)32)36-39(26(24)35-23)17(3)21-7-6-20(28)11-22(21)29/h6-7,11-12,16-19,34H,4-5,8-10,13-15H2,1-3H3/t17?,18-/m0/s1.
What are the key properties of N-[2-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide?
N-[2-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide has a molecular weight of 648.58 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide is sourced from PubChem (CID 134211074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).