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

C21H21FN6OS — CID 134539902

IUPACN-[(2S)-2-(2-fluoroethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESC[C@@H](CNC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1)NCCF
InChIInChI=1S/C21H21FN6OS/c1-14(23-8-6-22)12-25-21(29)15-4-7-24-18(11-15)16-13-26-28-9-5-17(27-20(16)28)19-3-2-10-30-19/h2-5,7,9-11,13-14,23H,6,8,12H2,1H3,(H,25,29)/t14-/m0/s1
InChIKeyPZOPBIHWBOUHLW-AWEZNQCLSA-N
MW424.51 g/mol
LogP3.20
Rot. Bonds8

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

N-[(2S)-2-(2-fluoroethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539902) has the molecular formula C21H21FN6OS and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[(2S)-2-(2-fluoroethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(2-fluoroethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539902
Molecular FormulaC21H21FN6OS
Molecular Weight424.51 g/mol
Exact Mass424.15
IUPAC NameN-[(2S)-2-(2-fluoroethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESC[C@@H](CNC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1)NCCF
InChIInChI=1S/C21H21FN6OS/c1-14(23-8-6-22)12-25-21(29)15-4-7-24-18(11-15)16-13-26-28-9-5-17(27-20(16)28)19-3-2-10-30-19/h2-5,7,9-11,13-14,23H,6,8,12H2,1H3,(H,25,29)/t14-/m0/s1
InChIKeyPZOPBIHWBOUHLW-AWEZNQCLSA-N
XLogP3.20
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Indiplon
CID 6450813
US10100058, Example 145
CID 134540190
Lorediplon
CID 12004146
N,N-diethyl-3-methyl-1-(2-methylphenyl)-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 2409032
N-((1R,6R)-6-Amino-2,2-difluorocyclohexyl)-5-methyl-4-(6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-2-carboxamide
CID 25141108
N-[(1R,2S)-2-aminocyclohexyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
CID 59603842
Mark-IN-4
CID 68776463
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]thiophene-3-carboxamide
CID 89913832
US11098041, Example 132
CID 121249676
US10100058, Example 162
CID 134539487
US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-fluoroethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(2-fluoroethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539902) is N-[(2S)-2-(2-fluoroethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(2-fluoroethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(2-fluoroethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is C[C@@H](CNC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1)NCCF.
What is the InChIKey of N-[(2S)-2-(2-fluoroethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is PZOPBIHWBOUHLW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21FN6OS/c1-14(23-8-6-22)12-25-21(29)15-4-7-24-18(11-15)16-13-26-28-9-5-17(27-20(16)28)19-3-2-10-30-19/h2-5,7,9-11,13-14,23H,6,8,12H2,1H3,(H,25,29)/t14-/m0/s1.
What are the key properties of N-[(2S)-2-(2-fluoroethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(2-fluoroethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2-fluoroethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).