(4S)-4-(diethylamino)-1-[2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one

C33H35FN6O2S — CID 161302073

IUPAC(4S)-4-(diethylamino)-1-[2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
SMILESCCN(CC)[C@@H](C)CCC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(Oc3ccc(F)cc3)C2)c1
InChIInChI=1S/C33H35FN6O2S/c1-4-38(5-2)22(3)8-13-30(41)23-17-29(27-19-35-40-15-14-28(37-33(27)40)31-7-6-16-43-31)36-32(18-23)39-20-26(21-39)42-25-11-9-24(34)10-12-25/h6-7,9-12,14-19,22,26H,4-5,8,13,20-21H2,1-3H3/t22-/m0/s1
InChIKeyVHTHLRORLSMTLB-QFIPXVFZSA-N
MW598.75 g/mol
LogP6.62
Rot. Bonds12

About (4S)-4-(diethylamino)-1-[2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one

(4S)-4-(diethylamino)-1-[2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one (PubChem CID 161302073) has the molecular formula C33H35FN6O2S and a molecular weight of 598.75 g/mol. Its IUPAC name is (4S)-4-(diethylamino)-1-[2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one.

Molecular Properties

Compound Name(4S)-4-(diethylamino)-1-[2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
PubChem CID161302073
Molecular FormulaC33H35FN6O2S
Molecular Weight598.75 g/mol
Exact Mass598.25
IUPAC Name(4S)-4-(diethylamino)-1-[2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
SMILESCCN(CC)[C@@H](C)CCC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(Oc3ccc(F)cc3)C2)c1
InChIInChI=1S/C33H35FN6O2S/c1-4-38(5-2)22(3)8-13-30(41)23-17-29(27-19-35-40-15-14-28(37-33(27)40)31-7-6-16-43-31)36-32(18-23)39-20-26(21-39)42-25-11-9-24(34)10-12-25/h6-7,9-12,14-19,22,26H,4-5,8,13,20-21H2,1-3H3/t22-/m0/s1
InChIKeyVHTHLRORLSMTLB-QFIPXVFZSA-N
XLogP6.62
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4S)-4-(diethylamino)-1-[2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one with MolForge

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Related Compounds

4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 24759534
US10100058, Example 348
CID 134539892
N-(furan-2-ylmethyl)-3-methyl-1-pyridin-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 3435520
7-[(6-Phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 57691312
US10100058, Example 210
CID 134539747
US10100058, Example 349
CID 134539443
US10100058, Example 343
CID 134539500
US10100058, Example 352
CID 134539721
US10100058, Example 344
CID 134539887
US10100058, Example 347
CID 134539943
US10100058, Example 351
CID 134539987
US10100058, Example 112
CID 134540068

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(diethylamino)-1-[2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one?
The IUPAC name of (4S)-4-(diethylamino)-1-[2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one (CID 161302073) is (4S)-4-(diethylamino)-1-[2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one.
What is the SMILES notation for (4S)-4-(diethylamino)-1-[2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one?
The canonical SMILES for (4S)-4-(diethylamino)-1-[2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one is CCN(CC)[C@@H](C)CCC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(Oc3ccc(F)cc3)C2)c1.
What is the InChIKey of (4S)-4-(diethylamino)-1-[2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one?
The InChIKey is VHTHLRORLSMTLB-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H35FN6O2S/c1-4-38(5-2)22(3)8-13-30(41)23-17-29(27-19-35-40-15-14-28(37-33(27)40)31-7-6-16-43-31)36-32(18-23)39-20-26(21-39)42-25-11-9-24(34)10-12-25/h6-7,9-12,14-19,22,26H,4-5,8,13,20-21H2,1-3H3/t22-/m0/s1.
What are the key properties of (4S)-4-(diethylamino)-1-[2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one?
(4S)-4-(diethylamino)-1-[2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one has a molecular weight of 598.75 g/mol, XLogP of 6.62, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(diethylamino)-1-[2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one is sourced from PubChem (CID 161302073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).