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]ethylcarbamic acid

C25H28Cl2F3N7O2 — CID 134210756

IUPAC2-[(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]ethylcarbamic acid
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC([C@@H]4CCCN(CCNC(=O)O)C4)C3)nc21
InChIInChI=1S/C25H28Cl2F3N7O2/c1-14(18-5-4-17(26)9-19(18)27)37-23-21(22(34-37)25(28,29)30)32-10-20(33-23)36-12-16(13-36)15-3-2-7-35(11-15)8-6-31-24(38)39/h4-5,9-10,14-16,31H,2-3,6-8,11-13H2,1H3,(H,38,39)/t14-,15-/m1/s1
InChIKeyUCIVUKZXRNSCDI-HUUCEWRRSA-N
MW586.45 g/mol
LogP5.18
Rot. Bonds7

About 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]ethylcarbamic acid

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]ethylcarbamic acid (PubChem CID 134210756) has the molecular formula C25H28Cl2F3N7O2 and a molecular weight of 586.45 g/mol. Its IUPAC name is 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]ethylcarbamic acid.

Molecular Properties

Compound Name2-[(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]ethylcarbamic acid
PubChem CID134210756
Molecular FormulaC25H28Cl2F3N7O2
Molecular Weight586.45 g/mol
Exact Mass585.16
IUPAC Name2-[(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]ethylcarbamic acid
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC([C@@H]4CCCN(CCNC(=O)O)C4)C3)nc21
InChIInChI=1S/C25H28Cl2F3N7O2/c1-14(18-5-4-17(26)9-19(18)27)37-23-21(22(34-37)25(28,29)30)32-10-20(33-23)36-12-16(13-36)15-3-2-7-35(11-15)8-6-31-24(38)39/h4-5,9-10,14-16,31H,2-3,6-8,11-13H2,1H3,(H,38,39)/t14-,15-/m1/s1
InChIKeyUCIVUKZXRNSCDI-HUUCEWRRSA-N
XLogP5.18
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.45
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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]ethylcarbamic acid?
The IUPAC name of 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]ethylcarbamic acid (CID 134210756) is 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]ethylcarbamic acid.
What is the SMILES notation for 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]ethylcarbamic acid?
The canonical SMILES for 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]ethylcarbamic acid is C[C@H](c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC([C@@H]4CCCN(CCNC(=O)O)C4)C3)nc21.
What is the InChIKey of 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]ethylcarbamic acid?
The InChIKey is UCIVUKZXRNSCDI-HUUCEWRRSA-N. The full InChI is InChI=1S/C25H28Cl2F3N7O2/c1-14(18-5-4-17(26)9-19(18)27)37-23-21(22(34-37)25(28,29)30)32-10-20(33-23)36-12-16(13-36)15-3-2-7-35(11-15)8-6-31-24(38)39/h4-5,9-10,14-16,31H,2-3,6-8,11-13H2,1H3,(H,38,39)/t14-,15-/m1/s1.
What are the key properties of 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]ethylcarbamic acid?
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]ethylcarbamic acid has a molecular weight of 586.45 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]ethylcarbamic acid is sourced from PubChem (CID 134210756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).