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

C28H32F3N7OS — CID 134540026

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCC[C@@H]2C(F)(F)F)c1
InChIInChI=1S/C28H32F3N7OS/c1-4-36(5-2)18(3)16-32-27(39)19-14-22(34-25(15-19)37-11-6-9-24(37)28(29,30)31)20-17-33-38-12-10-21(35-26(20)38)23-8-7-13-40-23/h7-8,10,12-15,17-18,24H,4-6,9,11,16H2,1-3H3,(H,32,39)/t18-,24+/m0/s1
InChIKeyMNEYCYOLHQVUQJ-MHECFPHRSA-N
MW571.67 g/mol
LogP5.51
Rot. Bonds9

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

N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-4-carboxamide (PubChem CID 134540026) has the molecular formula C28H32F3N7OS and a molecular weight of 571.67 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-4-carboxamide
PubChem CID134540026
Molecular FormulaC28H32F3N7OS
Molecular Weight571.67 g/mol
Exact Mass571.23
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCC[C@@H]2C(F)(F)F)c1
InChIInChI=1S/C28H32F3N7OS/c1-4-36(5-2)18(3)16-32-27(39)19-14-22(34-25(15-19)37-11-6-9-24(37)28(29,30)31)20-17-33-38-12-10-21(35-26(20)38)23-8-7-13-40-23/h7-8,10,12-15,17-18,24H,4-6,9,11,16H2,1-3H3,(H,32,39)/t18-,24+/m0/s1
InChIKeyMNEYCYOLHQVUQJ-MHECFPHRSA-N
XLogP5.51
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-4-carboxamide (CID 134540026) is N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCC[C@@H]2C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-4-carboxamide?
The InChIKey is MNEYCYOLHQVUQJ-MHECFPHRSA-N. The full InChI is InChI=1S/C28H32F3N7OS/c1-4-36(5-2)18(3)16-32-27(39)19-14-22(34-25(15-19)37-11-6-9-24(37)28(29,30)31)20-17-33-38-12-10-21(35-26(20)38)23-8-7-13-40-23/h7-8,10,12-15,17-18,24H,4-6,9,11,16H2,1-3H3,(H,32,39)/t18-,24+/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-4-carboxamide has a molecular weight of 571.67 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 134540026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).