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

C25H29Cl2F3N6O — CID 134210901

IUPAC(2S)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCC[C@H](C2CN(c3cnc4c(C(F)(F)F)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C25H29Cl2F3N6O/c1-14(37)10-34-7-3-4-16(11-34)17-12-35(13-17)21-9-31-22-23(25(28,29)30)33-36(24(22)32-21)15(2)19-6-5-18(26)8-20(19)27/h5-6,8-9,14-17,37H,3-4,7,10-13H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyBTNGDRCTDNGFHM-XHSDSOJGSA-N
MW557.45 g/mol
LogP5.29
Rot. Bonds6

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

(2S)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol (PubChem CID 134210901) has the molecular formula C25H29Cl2F3N6O and a molecular weight of 557.45 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol
PubChem CID134210901
Molecular FormulaC25H29Cl2F3N6O
Molecular Weight557.45 g/mol
Exact Mass556.17
IUPAC Name(2S)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCC[C@H](C2CN(c3cnc4c(C(F)(F)F)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C25H29Cl2F3N6O/c1-14(37)10-34-7-3-4-16(11-34)17-12-35(13-17)21-9-31-22-23(25(28,29)30)33-36(24(22)32-21)15(2)19-6-5-18(26)8-20(19)27/h5-6,8-9,14-17,37H,3-4,7,10-13H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyBTNGDRCTDNGFHM-XHSDSOJGSA-N
XLogP5.29
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.45
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol (CID 134210901) is (2S)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol is C[C@H](O)CN1CCC[C@H](C2CN(c3cnc4c(C(F)(F)F)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.
What is the InChIKey of (2S)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol?
The InChIKey is BTNGDRCTDNGFHM-XHSDSOJGSA-N. The full InChI is InChI=1S/C25H29Cl2F3N6O/c1-14(37)10-34-7-3-4-16(11-34)17-12-35(13-17)21-9-31-22-23(25(28,29)30)33-36(24(22)32-21)15(2)19-6-5-18(26)8-20(19)27/h5-6,8-9,14-17,37H,3-4,7,10-13H2,1-2H3/t14-,15+,16-/m0/s1.
What are the key properties of (2S)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol?
(2S)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol has a molecular weight of 557.45 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 134210901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).