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

C29H34F2N8O2S — CID 134539776

IUPACN-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(2,2-difluoroethylcarbamoyl)azetidin-1-yl]-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(N2CC[C@H]2C(=O)NCC(F)F)c1
InChIInChI=1S/C29H34F2N8O2S/c1-4-37(5-2)18(3)15-32-28(40)19-13-22(35-26(14-19)38-10-9-23(38)29(41)33-17-25(30)31)20-16-34-39-11-8-21(36-27(20)39)24-7-6-12-42-24/h6-8,11-14,16,18,23,25H,4-5,9-10,15,17H2,1-3H3,(H,32,40)(H,33,41)/t18-,23-/m0/s1
InChIKeyFEZYKNDUQQPMJP-MBSDFSHPSA-N
MW596.71 g/mol
LogP3.94
Rot. Bonds12

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

N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(2,2-difluoroethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539776) has the molecular formula C29H34F2N8O2S and a molecular weight of 596.71 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(2,2-difluoroethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(2,2-difluoroethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539776
Molecular FormulaC29H34F2N8O2S
Molecular Weight596.71 g/mol
Exact Mass596.25
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(2,2-difluoroethylcarbamoyl)azetidin-1-yl]-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(N2CC[C@H]2C(=O)NCC(F)F)c1
InChIInChI=1S/C29H34F2N8O2S/c1-4-37(5-2)18(3)15-32-28(40)19-13-22(35-26(14-19)38-10-9-23(38)29(41)33-17-25(30)31)20-16-34-39-11-8-21(36-27(20)39)24-7-6-12-42-24/h6-8,11-14,16,18,23,25H,4-5,9-10,15,17H2,1-3H3,(H,32,40)(H,33,41)/t18-,23-/m0/s1
InChIKeyFEZYKNDUQQPMJP-MBSDFSHPSA-N
XLogP3.94
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.71
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(2,2-difluoroethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(2,2-difluoroethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539776) is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(2,2-difluoroethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(2,2-difluoroethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(2,2-difluoroethylcarbamoyl)azetidin-1-yl]-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(N2CC[C@H]2C(=O)NCC(F)F)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(2,2-difluoroethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is FEZYKNDUQQPMJP-MBSDFSHPSA-N. The full InChI is InChI=1S/C29H34F2N8O2S/c1-4-37(5-2)18(3)15-32-28(40)19-13-22(35-26(14-19)38-10-9-23(38)29(41)33-17-25(30)31)20-16-34-39-11-8-21(36-27(20)39)24-7-6-12-42-24/h6-8,11-14,16,18,23,25H,4-5,9-10,15,17H2,1-3H3,(H,32,40)(H,33,41)/t18-,23-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(2,2-difluoroethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(2,2-difluoroethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 596.71 g/mol, XLogP of 3.94, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(2,2-difluoroethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).