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

C30H34F2N8O2S — CID 134539728

IUPACN-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3,3-difluoroazetidine-1-carbonyl)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)N2CC(F)(F)C2)c1
InChIInChI=1S/C30H34F2N8O2S/c1-4-37(5-2)19(3)15-33-28(41)20-13-23(21-16-34-40-11-8-22(36-27(21)40)25-7-6-12-43-25)35-26(14-20)39-10-9-24(39)29(42)38-17-30(31,32)18-38/h6-8,11-14,16,19,24H,4-5,9-10,15,17-18H2,1-3H3,(H,33,41)/t19-,24-/m0/s1
InChIKeyPGBOMQLPJRGWMY-CYFREDJKSA-N
MW608.72 g/mol
LogP4.04
Rot. Bonds10

About N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3,3-difluoroazetidine-1-carbonyl)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-(3,3-difluoroazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539728) has the molecular formula C30H34F2N8O2S and a molecular weight of 608.72 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3,3-difluoroazetidine-1-carbonyl)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-(3,3-difluoroazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539728
Molecular FormulaC30H34F2N8O2S
Molecular Weight608.72 g/mol
Exact Mass608.25
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3,3-difluoroazetidine-1-carbonyl)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)N2CC(F)(F)C2)c1
InChIInChI=1S/C30H34F2N8O2S/c1-4-37(5-2)19(3)15-33-28(41)20-13-23(21-16-34-40-11-8-22(36-27(21)40)25-7-6-12-43-25)35-26(14-20)39-10-9-24(39)29(42)38-17-30(31,32)18-38/h6-8,11-14,16,19,24H,4-5,9-10,15,17-18H2,1-3H3,(H,33,41)/t19-,24-/m0/s1
InChIKeyPGBOMQLPJRGWMY-CYFREDJKSA-N
XLogP4.04
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.72
LogP ≤ 54.04
H-Bond Donors ≤ 51
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-(3,3-difluoroazetidine-1-carbonyl)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-(3,3-difluoroazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539728) is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3,3-difluoroazetidine-1-carbonyl)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-(3,3-difluoroazetidine-1-carbonyl)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-(3,3-difluoroazetidine-1-carbonyl)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)N2CC(F)(F)C2)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3,3-difluoroazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is PGBOMQLPJRGWMY-CYFREDJKSA-N. The full InChI is InChI=1S/C30H34F2N8O2S/c1-4-37(5-2)19(3)15-33-28(41)20-13-23(21-16-34-40-11-8-22(36-27(21)40)25-7-6-12-43-25)35-26(14-20)39-10-9-24(39)29(42)38-17-30(31,32)18-38/h6-8,11-14,16,19,24H,4-5,9-10,15,17-18H2,1-3H3,(H,33,41)/t19-,24-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3,3-difluoroazetidine-1-carbonyl)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-(3,3-difluoroazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 608.72 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 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-(3,3-difluoroazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).