N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide

C29H33F3N8O2S — CID 134540057

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)NCC(F)(F)F)c1
InChIInChI=1S/C29H33F3N8O2S/c1-4-38(5-2)18(3)15-33-27(41)19-13-22(20-16-35-40-11-8-21(37-26(20)40)24-7-6-12-43-24)36-25(14-19)39-10-9-23(39)28(42)34-17-29(30,31)32/h6-8,11-14,16,18,23H,4-5,9-10,15,17H2,1-3H3,(H,33,41)(H,34,42)/t18-,23-/m0/s1
InChIKeySETHBEPZEPNFEE-MBSDFSHPSA-N
MW614.70 g/mol
LogP4.24
Rot. Bonds11

About N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide

N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide (PubChem CID 134540057) has the molecular formula C29H33F3N8O2S and a molecular weight of 614.70 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide
PubChem CID134540057
Molecular FormulaC29H33F3N8O2S
Molecular Weight614.70 g/mol
Exact Mass614.24
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)NCC(F)(F)F)c1
InChIInChI=1S/C29H33F3N8O2S/c1-4-38(5-2)18(3)15-33-27(41)19-13-22(20-16-35-40-11-8-21(37-26(20)40)24-7-6-12-43-24)36-25(14-19)39-10-9-23(39)28(42)34-17-29(30,31)32/h6-8,11-14,16,18,23H,4-5,9-10,15,17H2,1-3H3,(H,33,41)(H,34,42)/t18-,23-/m0/s1
InChIKeySETHBEPZEPNFEE-MBSDFSHPSA-N
XLogP4.24
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.70
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide 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-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide (CID 134540057) is N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)NCC(F)(F)F)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide?
The InChIKey is SETHBEPZEPNFEE-MBSDFSHPSA-N. The full InChI is InChI=1S/C29H33F3N8O2S/c1-4-38(5-2)18(3)15-33-27(41)19-13-22(20-16-35-40-11-8-21(37-26(20)40)24-7-6-12-43-24)36-25(14-19)39-10-9-23(39)28(42)34-17-29(30,31)32/h6-8,11-14,16,18,23H,4-5,9-10,15,17H2,1-3H3,(H,33,41)(H,34,42)/t18-,23-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide has a molecular weight of 614.70 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 134540057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).