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

C27H31F2N7O2S — CID 134540056

IUPACN-[(2S)-2-(diethylamino)propyl]-2-[3-(difluoromethoxy)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(OC(F)F)C2)c1
InChIInChI=1S/C27H31F2N7O2S/c1-4-34(5-2)17(3)13-30-26(37)18-11-22(32-24(12-18)35-15-19(16-35)38-27(28)29)20-14-31-36-9-8-21(33-25(20)36)23-7-6-10-39-23/h6-12,14,17,19,27H,4-5,13,15-16H2,1-3H3,(H,30,37)/t17-/m0/s1
InChIKeyLLCHPGKGFXCYSP-KRWDZBQOSA-N
MW555.66 g/mol
LogP4.41
Rot. Bonds11

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

N-[(2S)-2-(diethylamino)propyl]-2-[3-(difluoromethoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134540056) has the molecular formula C27H31F2N7O2S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[3-(difluoromethoxy)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-[3-(difluoromethoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134540056
Molecular FormulaC27H31F2N7O2S
Molecular Weight555.66 g/mol
Exact Mass555.22
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-[3-(difluoromethoxy)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(OC(F)F)C2)c1
InChIInChI=1S/C27H31F2N7O2S/c1-4-34(5-2)17(3)13-30-26(37)18-11-22(32-24(12-18)35-15-19(16-35)38-27(28)29)20-14-31-36-9-8-21(33-25(20)36)23-7-6-10-39-23/h6-12,14,17,19,27H,4-5,13,15-16H2,1-3H3,(H,30,37)/t17-/m0/s1
InChIKeyLLCHPGKGFXCYSP-KRWDZBQOSA-N
XLogP4.41
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 54.41
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-[3-(difluoromethoxy)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-[3-(difluoromethoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134540056) is N-[(2S)-2-(diethylamino)propyl]-2-[3-(difluoromethoxy)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-[3-(difluoromethoxy)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-[3-(difluoromethoxy)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(OC(F)F)C2)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-[3-(difluoromethoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is LLCHPGKGFXCYSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H31F2N7O2S/c1-4-34(5-2)17(3)13-30-26(37)18-11-22(32-24(12-18)35-15-19(16-35)38-27(28)29)20-14-31-36-9-8-21(33-25(20)36)23-7-6-10-39-23/h6-12,14,17,19,27H,4-5,13,15-16H2,1-3H3,(H,30,37)/t17-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-[3-(difluoromethoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-[3-(difluoromethoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 555.66 g/mol, XLogP of 4.41, 11 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-[3-(difluoromethoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134540056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).