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-methyloxane-2-carboxamide

C23H26ClF3N6O3 — CID 163259822

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-methyloxane-2-carboxamide
SMILESCO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCCCO3)C(F)(F)F)cc2)cnc2nc(Cl)nn12
InChIInChI=1S/C23H26ClF3N6O3/c1-13(35-3)18-16(12-28-22-30-21(24)31-33(18)22)29-15-9-7-14(8-10-15)19(23(25,26)27)32(2)20(34)17-6-4-5-11-36-17/h7-10,12-13,17,19,29H,4-6,11H2,1-3H3/t13-,17?,19-/m0/s1
InChIKeyPUPILKDZFYIBQC-VCQVUWNQSA-N
MW526.95 g/mol
LogP4.86
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-methyloxane-2-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-methyloxane-2-carboxamide (PubChem CID 163259822) has the molecular formula C23H26ClF3N6O3 and a molecular weight of 526.95 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-methyloxane-2-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-methyloxane-2-carboxamide
PubChem CID163259822
Molecular FormulaC23H26ClF3N6O3
Molecular Weight526.95 g/mol
Exact Mass526.17
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-methyloxane-2-carboxamide
SMILESCO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCCCO3)C(F)(F)F)cc2)cnc2nc(Cl)nn12
InChIInChI=1S/C23H26ClF3N6O3/c1-13(35-3)18-16(12-28-22-30-21(24)31-33(18)22)29-15-9-7-14(8-10-15)19(23(25,26)27)32(2)20(34)17-6-4-5-11-36-17/h7-10,12-13,17,19,29H,4-6,11H2,1-3H3/t13-,17?,19-/m0/s1
InChIKeyPUPILKDZFYIBQC-VCQVUWNQSA-N
XLogP4.86
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.95
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-methyloxane-2-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-methyloxane-2-carboxamide (CID 163259822) 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-methyloxane-2-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-methyloxane-2-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-methyloxane-2-carboxamide is CO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCCCO3)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-methyloxane-2-carboxamide?
The InChIKey is PUPILKDZFYIBQC-VCQVUWNQSA-N. The full InChI is InChI=1S/C23H26ClF3N6O3/c1-13(35-3)18-16(12-28-22-30-21(24)31-33(18)22)29-15-9-7-14(8-10-15)19(23(25,26)27)32(2)20(34)17-6-4-5-11-36-17/h7-10,12-13,17,19,29H,4-6,11H2,1-3H3/t13-,17?,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-methyloxane-2-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-methyloxane-2-carboxamide has a molecular weight of 526.95 g/mol, XLogP of 4.86, 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-methyloxane-2-carboxamide is sourced from PubChem (CID 163259822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).