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

C28H34F2N8OS — CID 134539951

IUPACN-[(2S)-2-(diethylamino)propyl]-2-[2-(3,3-difluoroazetidin-1-yl)ethylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NCCN2CC(F)(F)C2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C28H34F2N8OS/c1-4-37(5-2)19(3)15-32-27(39)20-13-23(34-25(14-20)31-9-11-36-17-28(29,30)18-36)21-16-33-38-10-8-22(35-26(21)38)24-7-6-12-40-24/h6-8,10,12-14,16,19H,4-5,9,11,15,17-18H2,1-3H3,(H,31,34)(H,32,39)/t19-/m0/s1
InChIKeyUISWZYUIRQVSDP-IBGZPJMESA-N
MW568.70 g/mol
LogP4.34
Rot. Bonds12

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

N-[(2S)-2-(diethylamino)propyl]-2-[2-(3,3-difluoroazetidin-1-yl)ethylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539951) has the molecular formula C28H34F2N8OS and a molecular weight of 568.70 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[2-(3,3-difluoroazetidin-1-yl)ethylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-[2-(3,3-difluoroazetidin-1-yl)ethylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539951
Molecular FormulaC28H34F2N8OS
Molecular Weight568.70 g/mol
Exact Mass568.25
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-[2-(3,3-difluoroazetidin-1-yl)ethylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NCCN2CC(F)(F)C2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C28H34F2N8OS/c1-4-37(5-2)19(3)15-32-27(39)20-13-23(34-25(14-20)31-9-11-36-17-28(29,30)18-36)21-16-33-38-10-8-22(35-26(21)38)24-7-6-12-40-24/h6-8,10,12-14,16,19H,4-5,9,11,15,17-18H2,1-3H3,(H,31,34)(H,32,39)/t19-/m0/s1
InChIKeyUISWZYUIRQVSDP-IBGZPJMESA-N
XLogP4.34
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-2-(diethylamino)propyl]-2-[2-(3,3-difluoroazetidin-1-yl)ethylamino]-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-[2-(3,3-difluoroazetidin-1-yl)ethylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[2-(3,3-difluoroazetidin-1-yl)ethylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539951) is N-[(2S)-2-(diethylamino)propyl]-2-[2-(3,3-difluoroazetidin-1-yl)ethylamino]-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-[2-(3,3-difluoroazetidin-1-yl)ethylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-[2-(3,3-difluoroazetidin-1-yl)ethylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(NCCN2CC(F)(F)C2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-[2-(3,3-difluoroazetidin-1-yl)ethylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is UISWZYUIRQVSDP-IBGZPJMESA-N. The full InChI is InChI=1S/C28H34F2N8OS/c1-4-37(5-2)19(3)15-32-27(39)20-13-23(34-25(14-20)31-9-11-36-17-28(29,30)18-36)21-16-33-38-10-8-22(35-26(21)38)24-7-6-12-40-24/h6-8,10,12-14,16,19H,4-5,9,11,15,17-18H2,1-3H3,(H,31,34)(H,32,39)/t19-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-[2-(3,3-difluoroazetidin-1-yl)ethylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-[2-(3,3-difluoroazetidin-1-yl)ethylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 568.70 g/mol, XLogP of 4.34, 12 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-[2-(3,3-difluoroazetidin-1-yl)ethylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).