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

C23H23FN6OS — CID 134558374

IUPACN-[[(2S,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN1C[C@@H](F)C[C@H]1CNC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C23H23FN6OS/c1-2-29-14-16(24)11-17(29)12-26-23(31)15-5-7-25-20(10-15)18-13-27-30-8-6-19(28-22(18)30)21-4-3-9-32-21/h3-10,13,16-17H,2,11-12,14H2,1H3,(H,26,31)/t16-,17-/m0/s1
InChIKeyRURBJZKTILOGJM-IRXDYDNUSA-N
MW450.54 g/mol
LogP3.68
Rot. Bonds6

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

N-[[(2S,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134558374) has the molecular formula C23H23FN6OS and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[[(2S,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134558374
Molecular FormulaC23H23FN6OS
Molecular Weight450.54 g/mol
Exact Mass450.16
IUPAC NameN-[[(2S,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN1C[C@@H](F)C[C@H]1CNC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C23H23FN6OS/c1-2-29-14-16(24)11-17(29)12-26-23(31)15-5-7-25-20(10-15)18-13-27-30-8-6-19(28-22(18)30)21-4-3-9-32-21/h3-10,13,16-17H,2,11-12,14H2,1H3,(H,26,31)/t16-,17-/m0/s1
InChIKeyRURBJZKTILOGJM-IRXDYDNUSA-N
XLogP3.68
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[[(2S,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134558374) is N-[[(2S,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[[(2S,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN1C[C@@H](F)C[C@H]1CNC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of N-[[(2S,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is RURBJZKTILOGJM-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H23FN6OS/c1-2-29-14-16(24)11-17(29)12-26-23(31)15-5-7-25-20(10-15)18-13-27-30-8-6-19(28-22(18)30)21-4-3-9-32-21/h3-10,13,16-17H,2,11-12,14H2,1H3,(H,26,31)/t16-,17-/m0/s1.
What are the key properties of N-[[(2S,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[[(2S,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134558374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).