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

C21H19FN6OS — CID 134539558

IUPACN-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESO=C(NC[C@@H]1C[C@H](F)CN1)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C21H19FN6OS/c22-14-9-15(24-10-14)11-25-21(29)13-3-5-23-18(8-13)16-12-26-28-6-4-17(27-20(16)28)19-2-1-7-30-19/h1-8,12,14-15,24H,9-11H2,(H,25,29)/t14-,15-/m0/s1
InChIKeyJQHVFFRCZURBLF-GJZGRUSLSA-N
MW422.49 g/mol
LogP2.95
Rot. Bonds5

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

N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539558) has the molecular formula C21H19FN6OS and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[[(2S,4S)-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)-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539558
Molecular FormulaC21H19FN6OS
Molecular Weight422.49 g/mol
Exact Mass422.13
IUPAC NameN-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESO=C(NC[C@@H]1C[C@H](F)CN1)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C21H19FN6OS/c22-14-9-15(24-10-14)11-25-21(29)13-3-5-23-18(8-13)16-12-26-28-6-4-17(27-20(16)28)19-2-1-7-30-19/h1-8,12,14-15,24H,9-11H2,(H,25,29)/t14-,15-/m0/s1
InChIKeyJQHVFFRCZURBLF-GJZGRUSLSA-N
XLogP2.95
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-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)-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539558) is N-[[(2S,4S)-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)-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)-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is O=C(NC[C@@H]1C[C@H](F)CN1)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is JQHVFFRCZURBLF-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H19FN6OS/c22-14-9-15(24-10-14)11-25-21(29)13-3-5-23-18(8-13)16-12-26-28-6-4-17(27-20(16)28)19-2-1-7-30-19/h1-8,12,14-15,24H,9-11H2,(H,25,29)/t14-,15-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).