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

C27H27F3N8OS — CID 134539766

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cn[nH]c2C(F)(F)F)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C27H27F3N8OS/c1-4-37(5-2)16(3)13-31-26(39)17-11-21(18-14-32-36-24(18)27(28,29)30)34-22(12-17)19-15-33-38-9-8-20(35-25(19)38)23-7-6-10-40-23/h6-12,14-16H,4-5,13H2,1-3H3,(H,31,39)(H,32,36)/t16-/m0/s1
InChIKeyCTUITRUFJUYRLR-INIZCTEOSA-N
MW568.63 g/mol
LogP5.39
Rot. Bonds9

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

N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-4-carboxamide (PubChem CID 134539766) has the molecular formula C27H27F3N8OS and a molecular weight of 568.63 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-4-carboxamide
PubChem CID134539766
Molecular FormulaC27H27F3N8OS
Molecular Weight568.63 g/mol
Exact Mass568.20
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cn[nH]c2C(F)(F)F)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C27H27F3N8OS/c1-4-37(5-2)16(3)13-31-26(39)17-11-21(18-14-32-36-24(18)27(28,29)30)34-22(12-17)19-15-33-38-9-8-20(35-25(19)38)23-7-6-10-40-23/h6-12,14-16H,4-5,13H2,1-3H3,(H,31,39)(H,32,36)/t16-/m0/s1
InChIKeyCTUITRUFJUYRLR-INIZCTEOSA-N
XLogP5.39
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[5-(trifluoromethyl)-1H-pyrazol-4-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-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-4-carboxamide (CID 134539766) is N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-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-[5-(trifluoromethyl)-1H-pyrazol-4-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-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cn[nH]c2C(F)(F)F)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-4-carboxamide?
The InChIKey is CTUITRUFJUYRLR-INIZCTEOSA-N. The full InChI is InChI=1S/C27H27F3N8OS/c1-4-37(5-2)16(3)13-31-26(39)17-11-21(18-14-32-36-24(18)27(28,29)30)34-22(12-17)19-15-33-38-9-8-20(35-25(19)38)23-7-6-10-40-23/h6-12,14-16H,4-5,13H2,1-3H3,(H,31,39)(H,32,36)/t16-/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-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-4-carboxamide has a molecular weight of 568.63 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 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-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-4-carboxamide is sourced from PubChem (CID 134539766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).