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

C27H31F2N7OS — CID 134539755

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoropyrrolidin-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(N2CCC(F)(F)C2)c1
InChIInChI=1S/C27H31F2N7OS/c1-4-34(5-2)18(3)15-30-26(37)19-13-22(32-24(14-19)35-11-9-27(28,29)17-35)20-16-31-36-10-8-21(33-25(20)36)23-7-6-12-38-23/h6-8,10,12-14,16,18H,4-5,9,11,15,17H2,1-3H3,(H,30,37)/t18-/m0/s1
InChIKeyHMWCISOHFZUROE-SFHVURJKSA-N
MW539.66 g/mol
LogP4.83
Rot. Bonds9

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

N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoropyrrolidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539755) has the molecular formula C27H31F2N7OS and a molecular weight of 539.66 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539755
Molecular FormulaC27H31F2N7OS
Molecular Weight539.66 g/mol
Exact Mass539.23
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoropyrrolidin-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(N2CCC(F)(F)C2)c1
InChIInChI=1S/C27H31F2N7OS/c1-4-34(5-2)18(3)15-30-26(37)19-13-22(32-24(14-19)35-11-9-27(28,29)17-35)20-16-31-36-10-8-21(33-25(20)36)23-7-6-12-38-23/h6-8,10,12-14,16,18H,4-5,9,11,15,17H2,1-3H3,(H,30,37)/t18-/m0/s1
InChIKeyHMWCISOHFZUROE-SFHVURJKSA-N
XLogP4.83
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 54.83
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-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539755) is N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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(N2CCC(F)(F)C2)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoropyrrolidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is HMWCISOHFZUROE-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31F2N7OS/c1-4-34(5-2)18(3)15-30-26(37)19-13-22(32-24(14-19)35-11-9-27(28,29)17-35)20-16-31-36-10-8-21(33-25(20)36)23-7-6-12-38-23/h6-8,10,12-14,16,18H,4-5,9,11,15,17H2,1-3H3,(H,30,37)/t18-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoropyrrolidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(3,3-difluoropyrrolidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 539.66 g/mol, XLogP of 4.83, 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-(3,3-difluoropyrrolidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).