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

C27H30F3N7OS — CID 134539610

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[3-(trifluoromethyl)azetidin-1-yl]pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(C(F)(F)F)C2)c1
InChIInChI=1S/C27H30F3N7OS/c1-4-35(5-2)17(3)13-31-26(38)18-11-22(33-24(12-18)36-15-19(16-36)27(28,29)30)20-14-32-37-9-8-21(34-25(20)37)23-7-6-10-39-23/h6-12,14,17,19H,4-5,13,15-16H2,1-3H3,(H,31,38)/t17-/m0/s1
InChIKeyBCFRUPGXTHFACR-KRWDZBQOSA-N
MW557.65 g/mol
LogP4.98
Rot. Bonds9

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

N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[3-(trifluoromethyl)azetidin-1-yl]pyridine-4-carboxamide (PubChem CID 134539610) has the molecular formula C27H30F3N7OS and a molecular weight of 557.65 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[3-(trifluoromethyl)azetidin-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-[3-(trifluoromethyl)azetidin-1-yl]pyridine-4-carboxamide
PubChem CID134539610
Molecular FormulaC27H30F3N7OS
Molecular Weight557.65 g/mol
Exact Mass557.22
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[3-(trifluoromethyl)azetidin-1-yl]pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(C(F)(F)F)C2)c1
InChIInChI=1S/C27H30F3N7OS/c1-4-35(5-2)17(3)13-31-26(38)18-11-22(33-24(12-18)36-15-19(16-36)27(28,29)30)20-14-32-37-9-8-21(34-25(20)37)23-7-6-10-39-23/h6-12,14,17,19H,4-5,13,15-16H2,1-3H3,(H,31,38)/t17-/m0/s1
InChIKeyBCFRUPGXTHFACR-KRWDZBQOSA-N
XLogP4.98
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 54.98
H-Bond Donors ≤ 51
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-[3-(trifluoromethyl)azetidin-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-[3-(trifluoromethyl)azetidin-1-yl]pyridine-4-carboxamide (CID 134539610) is N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[3-(trifluoromethyl)azetidin-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-[3-(trifluoromethyl)azetidin-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-[3-(trifluoromethyl)azetidin-1-yl]pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(C(F)(F)F)C2)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[3-(trifluoromethyl)azetidin-1-yl]pyridine-4-carboxamide?
The InChIKey is BCFRUPGXTHFACR-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H30F3N7OS/c1-4-35(5-2)17(3)13-31-26(38)18-11-22(33-24(12-18)36-15-19(16-36)27(28,29)30)20-14-32-37-9-8-21(34-25(20)37)23-7-6-10-39-23/h6-12,14,17,19H,4-5,13,15-16H2,1-3H3,(H,31,38)/t17-/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-[3-(trifluoromethyl)azetidin-1-yl]pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-6-[3-(trifluoromethyl)azetidin-1-yl]pyridine-4-carboxamide has a molecular weight of 557.65 g/mol, XLogP of 4.98, 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-[3-(trifluoromethyl)azetidin-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 134539610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).