US10100058, Example 148

C26H29F2N7OS — CID 134539611

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoroazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)C1=CC(=NC(=C1)N2CC(C2)(F)F)C3=C4N=C(C=CN4N=C3)C5=CC=CS5
InChIInChI=1S/C26H29F2N7OS/c1-4-33(5-2)17(3)13-29-25(36)18-11-21(31-23(12-18)34-15-26(27,28)16-34)19-14-30-35-9-8-20(32-24(19)35)22-7-6-10-37-22/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,29,36)/t17-/m0/s1
InChIKeyHYIQISCFYZIORO-KRWDZBQOSA-N
MW525.60 g/mol
LogP3.70
Rot. Bonds9

About US10100058, Example 148

US10100058, Example 148 (PubChem CID 134539611) has the molecular formula C26H29F2N7OS and a molecular weight of 525.60 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoroazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameUS10100058, Example 148
PubChem CID134539611
Molecular FormulaC26H29F2N7OS
Molecular Weight525.60 g/mol
Exact Mass525.21
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoroazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)C1=CC(=NC(=C1)N2CC(C2)(F)F)C3=C4N=C(C=CN4N=C3)C5=CC=CS5
InChIInChI=1S/C26H29F2N7OS/c1-4-33(5-2)17(3)13-29-25(36)18-11-21(31-23(12-18)34-15-26(27,28)16-34)19-14-30-35-9-8-20(32-24(19)35)22-7-6-10-37-22/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,29,36)/t17-/m0/s1
InChIKeyHYIQISCFYZIORO-KRWDZBQOSA-N
XLogP3.70
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity782

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of US10100058, Example 148?
The IUPAC name of US10100058, Example 148 (CID 134539611) is N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoroazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for US10100058, Example 148?
The canonical SMILES for US10100058, Example 148 is CCN(CC)[C@@H](C)CNC(=O)C1=CC(=NC(=C1)N2CC(C2)(F)F)C3=C4N=C(C=CN4N=C3)C5=CC=CS5.
What is the InChIKey of US10100058, Example 148?
The InChIKey is HYIQISCFYZIORO-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29F2N7OS/c1-4-33(5-2)17(3)13-29-25(36)18-11-21(31-23(12-18)34-15-26(27,28)16-34)19-14-30-35-9-8-20(32-24(19)35)22-7-6-10-37-22/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,29,36)/t17-/m0/s1.
What are the key properties of US10100058, Example 148?
US10100058, Example 148 has a molecular weight of 525.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for US10100058, Example 148 is sourced from PubChem (CID 134539611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).