N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N,1-dimethylpyrrolidine-3-carboxamide

C23H27ClF3N7O2 — CID 163259765

IUPACN-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N,1-dimethylpyrrolidine-3-carboxamide
SMILESCO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCN(C)C3)C(F)(F)F)cc2)cnc2nc(Cl)nn12
InChIInChI=1S/C23H27ClF3N7O2/c1-13(36-4)18-17(11-28-22-30-21(24)31-34(18)22)29-16-7-5-14(6-8-16)19(23(25,26)27)33(3)20(35)15-9-10-32(2)12-15/h5-8,11,13,15,19,29H,9-10,12H2,1-4H3/t13-,15?,19-/m0/s1
InChIKeyWMSPQYKBESPLFX-SHZHJNINSA-N
MW525.96 g/mol
LogP4.24
Rot. Bonds7

About N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N,1-dimethylpyrrolidine-3-carboxamide

N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N,1-dimethylpyrrolidine-3-carboxamide (PubChem CID 163259765) has the molecular formula C23H27ClF3N7O2 and a molecular weight of 525.96 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N,1-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N,1-dimethylpyrrolidine-3-carboxamide
PubChem CID163259765
Molecular FormulaC23H27ClF3N7O2
Molecular Weight525.96 g/mol
Exact Mass525.19
IUPAC NameN-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N,1-dimethylpyrrolidine-3-carboxamide
SMILESCO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCN(C)C3)C(F)(F)F)cc2)cnc2nc(Cl)nn12
InChIInChI=1S/C23H27ClF3N7O2/c1-13(36-4)18-17(11-28-22-30-21(24)31-34(18)22)29-16-7-5-14(6-8-16)19(23(25,26)27)33(3)20(35)15-9-10-32(2)12-15/h5-8,11,13,15,19,29H,9-10,12H2,1-4H3/t13-,15?,19-/m0/s1
InChIKeyWMSPQYKBESPLFX-SHZHJNINSA-N
XLogP4.24
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.96
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N,1-dimethylpyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N,1-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N,1-dimethylpyrrolidine-3-carboxamide (CID 163259765) is N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N,1-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N,1-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N,1-dimethylpyrrolidine-3-carboxamide is CO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCN(C)C3)C(F)(F)F)cc2)cnc2nc(Cl)nn12.
What is the InChIKey of N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N,1-dimethylpyrrolidine-3-carboxamide?
The InChIKey is WMSPQYKBESPLFX-SHZHJNINSA-N. The full InChI is InChI=1S/C23H27ClF3N7O2/c1-13(36-4)18-17(11-28-22-30-21(24)31-34(18)22)29-16-7-5-14(6-8-16)19(23(25,26)27)33(3)20(35)15-9-10-32(2)12-15/h5-8,11,13,15,19,29H,9-10,12H2,1-4H3/t13-,15?,19-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N,1-dimethylpyrrolidine-3-carboxamide?
N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N,1-dimethylpyrrolidine-3-carboxamide has a molecular weight of 525.96 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N,1-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 163259765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).