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

C24H25F3N6OS — CID 134539426

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N6OS/c1-4-32(5-2)15(3)13-28-23(34)16-11-19(30-21(12-16)24(25,26)27)17-14-29-33-9-8-18(31-22(17)33)20-7-6-10-35-20/h6-12,14-15H,4-5,13H2,1-3H3,(H,28,34)/t15-/m0/s1
InChIKeyNCAWBXPKLBJZKP-HNNXBMFYSA-N
MW502.57 g/mol
LogP5.00
Rot. Bonds8

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

N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 134539426) has the molecular formula C24H25F3N6OS and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID134539426
Molecular FormulaC24H25F3N6OS
Molecular Weight502.57 g/mol
Exact Mass502.18
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N6OS/c1-4-32(5-2)15(3)13-28-23(34)16-11-19(30-21(12-16)24(25,26)27)17-14-29-33-9-8-18(31-22(17)33)20-7-6-10-35-20/h6-12,14-15H,4-5,13H2,1-3H3,(H,28,34)/t15-/m0/s1
InChIKeyNCAWBXPKLBJZKP-HNNXBMFYSA-N
XLogP5.00
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-(trifluoromethyl)pyridine-4-carboxamide (CID 134539426) is N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-(trifluoromethyl)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-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-(trifluoromethyl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(C(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-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is NCAWBXPKLBJZKP-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25F3N6OS/c1-4-32(5-2)15(3)13-28-23(34)16-11-19(30-21(12-16)24(25,26)27)17-14-29-33-9-8-18(31-22(17)33)20-7-6-10-35-20/h6-12,14-15H,4-5,13H2,1-3H3,(H,28,34)/t15-/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-(trifluoromethyl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 134539426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).