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

C28H34N8O2S — CID 134539535

IUPAC2-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-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(N2CCC[C@@H]2C(N)=O)c1
InChIInChI=1S/C28H34N8O2S/c1-4-34(5-2)18(3)16-30-28(38)19-14-22(32-25(15-19)35-11-6-8-23(35)26(29)37)20-17-31-36-12-10-21(33-27(20)36)24-9-7-13-39-24/h7,9-10,12-15,17-18,23H,4-6,8,11,16H2,1-3H3,(H2,29,37)(H,30,38)/t18-,23+/m0/s1
InChIKeyQPQPXDMMCSUNLM-FDDCHVKYSA-N
MW546.70 g/mol
LogP3.43
Rot. Bonds10

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

2-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539535) has the molecular formula C28H34N8O2S and a molecular weight of 546.70 g/mol. Its IUPAC name is 2-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539535
Molecular FormulaC28H34N8O2S
Molecular Weight546.70 g/mol
Exact Mass546.25
IUPAC Name2-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-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(N2CCC[C@@H]2C(N)=O)c1
InChIInChI=1S/C28H34N8O2S/c1-4-34(5-2)18(3)16-30-28(38)19-14-22(32-25(15-19)35-11-6-8-23(35)26(29)37)20-17-31-36-12-10-21(33-27(20)36)24-9-7-13-39-24/h7,9-10,12-15,17-18,23H,4-6,8,11,16H2,1-3H3,(H2,29,37)(H,30,38)/t18-,23+/m0/s1
InChIKeyQPQPXDMMCSUNLM-FDDCHVKYSA-N
XLogP3.43
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.70
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of 2-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539535) is 2-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-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(N2CCC[C@@H]2C(N)=O)c1.
What is the InChIKey of 2-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is QPQPXDMMCSUNLM-FDDCHVKYSA-N. The full InChI is InChI=1S/C28H34N8O2S/c1-4-34(5-2)18(3)16-30-28(38)19-14-22(32-25(15-19)35-11-6-8-23(35)26(29)37)20-17-31-36-12-10-21(33-27(20)36)24-9-7-13-39-24/h7,9-10,12-15,17-18,23H,4-6,8,11,16H2,1-3H3,(H2,29,37)(H,30,38)/t18-,23+/m0/s1.
What are the key properties of 2-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
2-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 546.70 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).