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

C28H33F2N7O2S — CID 134540154

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCC(O)C(F)(F)C2)c1
InChIInChI=1S/C28H33F2N7O2S/c1-4-35(5-2)18(3)15-31-27(39)19-13-22(33-25(14-19)36-10-9-24(38)28(29,30)17-36)20-16-32-37-11-8-21(34-26(20)37)23-7-6-12-40-23/h6-8,11-14,16,18,24,38H,4-5,9-10,15,17H2,1-3H3,(H,31,39)/t18-,24?/m0/s1
InChIKeyRONVPWQUICCGOG-VEXWJQHLSA-N
MW569.68 g/mol
LogP4.19
Rot. Bonds9

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

N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134540154) has the molecular formula C28H33F2N7O2S and a molecular weight of 569.68 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134540154
Molecular FormulaC28H33F2N7O2S
Molecular Weight569.68 g/mol
Exact Mass569.24
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCC(O)C(F)(F)C2)c1
InChIInChI=1S/C28H33F2N7O2S/c1-4-35(5-2)18(3)15-31-27(39)19-13-22(33-25(14-19)36-10-9-24(38)28(29,30)17-36)20-16-32-37-11-8-21(34-26(20)37)23-7-6-12-40-23/h6-8,11-14,16,18,24,38H,4-5,9-10,15,17H2,1-3H3,(H,31,39)/t18-,24?/m0/s1
InChIKeyRONVPWQUICCGOG-VEXWJQHLSA-N
XLogP4.19
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.68
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134540154) is N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCC(O)C(F)(F)C2)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is RONVPWQUICCGOG-VEXWJQHLSA-N. The full InChI is InChI=1S/C28H33F2N7O2S/c1-4-35(5-2)18(3)15-31-27(39)19-13-22(33-25(14-19)36-10-9-24(38)28(29,30)17-36)20-16-32-37-11-8-21(34-26(20)37)23-7-6-12-40-23/h6-8,11-14,16,18,24,38H,4-5,9-10,15,17H2,1-3H3,(H,31,39)/t18-,24?/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 569.68 g/mol, XLogP of 4.19, 9 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-(3,3-difluoro-4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134540154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).