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

C27H29F4N7OS — CID 134539629

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(3,3,4,4-tetrafluoropyrrolidin-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(F)(F)C(F)(F)C2)c1
InChIInChI=1S/C27H29F4N7OS/c1-4-36(5-2)17(3)13-32-25(39)18-11-21(34-23(12-18)37-15-26(28,29)27(30,31)16-37)19-14-33-38-9-8-20(35-24(19)38)22-7-6-10-40-22/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,32,39)/t17-/m0/s1
InChIKeyRCSFITQIWAOBBR-KRWDZBQOSA-N
MW575.64 g/mol
LogP5.07
Rot. Bonds9

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

N-[(2S)-2-(diethylamino)propyl]-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539629) has the molecular formula C27H29F4N7OS and a molecular weight of 575.64 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(3,3,4,4-tetrafluoropyrrolidin-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-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539629
Molecular FormulaC27H29F4N7OS
Molecular Weight575.64 g/mol
Exact Mass575.21
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(3,3,4,4-tetrafluoropyrrolidin-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(F)(F)C(F)(F)C2)c1
InChIInChI=1S/C27H29F4N7OS/c1-4-36(5-2)17(3)13-32-25(39)18-11-21(34-23(12-18)37-15-26(28,29)27(30,31)16-37)19-14-33-38-9-8-20(35-24(19)38)22-7-6-10-40-22/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,32,39)/t17-/m0/s1
InChIKeyRCSFITQIWAOBBR-KRWDZBQOSA-N
XLogP5.07
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(3,3,4,4-tetrafluoropyrrolidin-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-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539629) is N-[(2S)-2-(diethylamino)propyl]-2-(3,3,4,4-tetrafluoropyrrolidin-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-(3,3,4,4-tetrafluoropyrrolidin-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-(3,3,4,4-tetrafluoropyrrolidin-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(F)(F)C(F)(F)C2)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is RCSFITQIWAOBBR-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29F4N7OS/c1-4-36(5-2)17(3)13-32-25(39)18-11-21(34-23(12-18)37-15-26(28,29)27(30,31)16-37)19-14-33-38-9-8-20(35-24(19)38)22-7-6-10-40-22/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,32,39)/t17-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 575.64 g/mol, XLogP of 5.07, 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-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).