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

C30H35FN8O2S — CID 134539704

IUPACN-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-fluoroazetidine-1-carbonyl)azetidin-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(N2CC[C@H]2C(=O)N2CC(F)C2)c1
InChIInChI=1S/C30H35FN8O2S/c1-4-36(5-2)19(3)15-32-29(40)20-13-24(22-16-33-39-11-8-23(35-28(22)39)26-7-6-12-42-26)34-27(14-20)38-10-9-25(38)30(41)37-17-21(31)18-37/h6-8,11-14,16,19,21,25H,4-5,9-10,15,17-18H2,1-3H3,(H,32,40)/t19-,25-/m0/s1
InChIKeyHQUMXZDBZVBNDJ-DFBJGRDBSA-N
MW590.73 g/mol
LogP3.74
Rot. Bonds10

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

N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-fluoroazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539704) has the molecular formula C30H35FN8O2S and a molecular weight of 590.73 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-fluoroazetidine-1-carbonyl)azetidin-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-[(2S)-2-(3-fluoroazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539704
Molecular FormulaC30H35FN8O2S
Molecular Weight590.73 g/mol
Exact Mass590.26
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-fluoroazetidine-1-carbonyl)azetidin-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(N2CC[C@H]2C(=O)N2CC(F)C2)c1
InChIInChI=1S/C30H35FN8O2S/c1-4-36(5-2)19(3)15-32-29(40)20-13-24(22-16-33-39-11-8-23(35-28(22)39)26-7-6-12-42-26)34-27(14-20)38-10-9-25(38)30(41)37-17-21(31)18-37/h6-8,11-14,16,19,21,25H,4-5,9-10,15,17-18H2,1-3H3,(H,32,40)/t19-,25-/m0/s1
InChIKeyHQUMXZDBZVBNDJ-DFBJGRDBSA-N
XLogP3.74
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.73
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-fluoroazetidine-1-carbonyl)azetidin-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-[(2S)-2-(3-fluoroazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539704) is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-fluoroazetidine-1-carbonyl)azetidin-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-[(2S)-2-(3-fluoroazetidine-1-carbonyl)azetidin-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-[(2S)-2-(3-fluoroazetidine-1-carbonyl)azetidin-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(N2CC[C@H]2C(=O)N2CC(F)C2)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-fluoroazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is HQUMXZDBZVBNDJ-DFBJGRDBSA-N. The full InChI is InChI=1S/C30H35FN8O2S/c1-4-36(5-2)19(3)15-32-29(40)20-13-24(22-16-33-39-11-8-23(35-28(22)39)26-7-6-12-42-26)34-27(14-20)38-10-9-25(38)30(41)37-17-21(31)18-37/h6-8,11-14,16,19,21,25H,4-5,9-10,15,17-18H2,1-3H3,(H,32,40)/t19-,25-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-fluoroazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-fluoroazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 590.73 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-fluoroazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).