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

C32H34FN7O2S — CID 134539747

IUPACN-[(2S)-2-(diethylamino)propyl]-2-[3-(4-fluorophenoxy)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(Oc3ccc(F)cc3)C2)c1
InChIInChI=1S/C32H34FN7O2S/c1-4-38(5-2)21(3)17-34-32(41)22-15-28(26-18-35-40-13-12-27(37-31(26)40)29-7-6-14-43-29)36-30(16-22)39-19-25(20-39)42-24-10-8-23(33)9-11-24/h6-16,18,21,25H,4-5,17,19-20H2,1-3H3,(H,34,41)/t21-/m0/s1
InChIKeyLNNHQTWACKCBJE-NRFANRHFSA-N
MW599.74 g/mol
LogP5.39
Rot. Bonds11

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

N-[(2S)-2-(diethylamino)propyl]-2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539747) has the molecular formula C32H34FN7O2S and a molecular weight of 599.74 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[3-(4-fluorophenoxy)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-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539747
Molecular FormulaC32H34FN7O2S
Molecular Weight599.74 g/mol
Exact Mass599.25
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-[3-(4-fluorophenoxy)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(Oc3ccc(F)cc3)C2)c1
InChIInChI=1S/C32H34FN7O2S/c1-4-38(5-2)21(3)17-34-32(41)22-15-28(26-18-35-40-13-12-27(37-31(26)40)29-7-6-14-43-29)36-30(16-22)39-19-25(20-39)42-24-10-8-23(33)9-11-24/h6-16,18,21,25H,4-5,17,19-20H2,1-3H3,(H,34,41)/t21-/m0/s1
InChIKeyLNNHQTWACKCBJE-NRFANRHFSA-N
XLogP5.39
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 55.39
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-[3-(4-fluorophenoxy)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-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539747) is N-[(2S)-2-(diethylamino)propyl]-2-[3-(4-fluorophenoxy)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-[3-(4-fluorophenoxy)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-[3-(4-fluorophenoxy)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(Oc3ccc(F)cc3)C2)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is LNNHQTWACKCBJE-NRFANRHFSA-N. The full InChI is InChI=1S/C32H34FN7O2S/c1-4-38(5-2)21(3)17-34-32(41)22-15-28(26-18-35-40-13-12-27(37-31(26)40)29-7-6-14-43-29)36-30(16-22)39-19-25(20-39)42-24-10-8-23(33)9-11-24/h6-16,18,21,25H,4-5,17,19-20H2,1-3H3,(H,34,41)/t21-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 599.74 g/mol, XLogP of 5.39, 11 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-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).