N-[(2S)-2-(diethylamino)propyl]-2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide

C28H33FN8O2S — CID 134540133

IUPACN-[(2S)-2-(diethylamino)propyl]-2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4ccc(F)s4)nc23)nc(N2CC[C@H]2C(=O)NC)c1
InChIInChI=1S/C28H33FN8O2S/c1-5-35(6-2)17(3)15-31-27(38)18-13-21(33-25(14-18)36-11-10-22(36)28(39)30-4)19-16-32-37-12-9-20(34-26(19)37)23-7-8-24(29)40-23/h7-9,12-14,16-17,22H,5-6,10-11,15H2,1-4H3,(H,30,39)(H,31,38)/t17-,22-/m0/s1
InChIKeyXJGWFTPYUQAKSJ-JTSKRJEESA-N
MW564.69 g/mol
LogP3.44
Rot. Bonds10

About N-[(2S)-2-(diethylamino)propyl]-2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide

N-[(2S)-2-(diethylamino)propyl]-2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide (PubChem CID 134540133) has the molecular formula C28H33FN8O2S and a molecular weight of 564.69 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide
PubChem CID134540133
Molecular FormulaC28H33FN8O2S
Molecular Weight564.69 g/mol
Exact Mass564.24
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4ccc(F)s4)nc23)nc(N2CC[C@H]2C(=O)NC)c1
InChIInChI=1S/C28H33FN8O2S/c1-5-35(6-2)17(3)15-31-27(38)18-13-21(33-25(14-18)36-11-10-22(36)28(39)30-4)19-16-32-37-12-9-20(34-26(19)37)23-7-8-24(29)40-23/h7-9,12-14,16-17,22H,5-6,10-11,15H2,1-4H3,(H,30,39)(H,31,38)/t17-,22-/m0/s1
InChIKeyXJGWFTPYUQAKSJ-JTSKRJEESA-N
XLogP3.44
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide (CID 134540133) is N-[(2S)-2-(diethylamino)propyl]-2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(diethylamino)propyl]-2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4ccc(F)s4)nc23)nc(N2CC[C@H]2C(=O)NC)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide?
The InChIKey is XJGWFTPYUQAKSJ-JTSKRJEESA-N. The full InChI is InChI=1S/C28H33FN8O2S/c1-5-35(6-2)17(3)15-31-27(38)18-13-21(33-25(14-18)36-11-10-22(36)28(39)30-4)19-16-32-37-12-9-20(34-26(19)37)23-7-8-24(29)40-23/h7-9,12-14,16-17,22H,5-6,10-11,15H2,1-4H3,(H,30,39)(H,31,38)/t17-,22-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide has a molecular weight of 564.69 g/mol, XLogP of 3.44, 10 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-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 134540133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).