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

C28H34Cl2F3N7O — CID 134211114

IUPACN-[2-[(3S)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCN1CCC[C@@H](C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C28H34Cl2F3N7O/c1-16(2)27(41)34-8-10-38-9-4-5-18(13-38)19-14-39(15-19)23-12-35-24-25(28(31,32)33)37-40(26(24)36-23)17(3)21-7-6-20(29)11-22(21)30/h6-7,11-12,16-19H,4-5,8-10,13-15H2,1-3H3,(H,34,41)/t17?,18-/m1/s1
InChIKeyGHEIMUPGBLTQQR-QRWMCTBCSA-N
MW612.53 g/mol
LogP5.68
Rot. Bonds8

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

N-[2-[(3S)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide (PubChem CID 134211114) has the molecular formula C28H34Cl2F3N7O and a molecular weight of 612.53 g/mol. Its IUPAC name is N-[2-[(3S)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide
PubChem CID134211114
Molecular FormulaC28H34Cl2F3N7O
Molecular Weight612.53 g/mol
Exact Mass611.22
IUPAC NameN-[2-[(3S)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCN1CCC[C@@H](C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C28H34Cl2F3N7O/c1-16(2)27(41)34-8-10-38-9-4-5-18(13-38)19-14-39(15-19)23-12-35-24-25(28(31,32)33)37-40(26(24)36-23)17(3)21-7-6-20(29)11-22(21)30/h6-7,11-12,16-19H,4-5,8-10,13-15H2,1-3H3,(H,34,41)/t17?,18-/m1/s1
InChIKeyGHEIMUPGBLTQQR-QRWMCTBCSA-N
XLogP5.68
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[(3S)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[(3S)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide (CID 134211114) is N-[2-[(3S)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[(3S)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[(3S)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCN1CCC[C@@H](C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.
What is the InChIKey of N-[2-[(3S)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide?
The InChIKey is GHEIMUPGBLTQQR-QRWMCTBCSA-N. The full InChI is InChI=1S/C28H34Cl2F3N7O/c1-16(2)27(41)34-8-10-38-9-4-5-18(13-38)19-14-39(15-19)23-12-35-24-25(28(31,32)33)37-40(26(24)36-23)17(3)21-7-6-20(29)11-22(21)30/h6-7,11-12,16-19H,4-5,8-10,13-15H2,1-3H3,(H,34,41)/t17?,18-/m1/s1.
What are the key properties of N-[2-[(3S)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide?
N-[2-[(3S)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide has a molecular weight of 612.53 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 134211114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).