N-[6-[4-(hydroxymethyl)piperidin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H23F3N6O3 — CID 129297870

IUPACN-[6-[4-(hydroxymethyl)piperidin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1N1CCC(CO)CC1)C(=O)N(CC(F)(F)F)C2)c1cnn2cccnc12
InChIInChI=1S/C23H23F3N6O3/c24-23(25,26)13-31-11-15-8-18(29-21(34)17-10-28-32-5-1-4-27-20(17)32)19(9-16(15)22(31)35)30-6-2-14(12-33)3-7-30/h1,4-5,8-10,14,33H,2-3,6-7,11-13H2,(H,29,34)
InChIKeyBLPLRMIOPIFQLU-UHFFFAOYSA-N
MW488.47 g/mol
LogP2.71
Rot. Bonds5

About N-[6-[4-(hydroxymethyl)piperidin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[6-[4-(hydroxymethyl)piperidin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129297870) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is N-[6-[4-(hydroxymethyl)piperidin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(hydroxymethyl)piperidin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129297870
Molecular FormulaC23H23F3N6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC NameN-[6-[4-(hydroxymethyl)piperidin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1N1CCC(CO)CC1)C(=O)N(CC(F)(F)F)C2)c1cnn2cccnc12
InChIInChI=1S/C23H23F3N6O3/c24-23(25,26)13-31-11-15-8-18(29-21(34)17-10-28-32-5-1-4-27-20(17)32)19(9-16(15)22(31)35)30-6-2-14(12-33)3-7-30/h1,4-5,8-10,14,33H,2-3,6-7,11-13H2,(H,29,34)
InChIKeyBLPLRMIOPIFQLU-UHFFFAOYSA-N
XLogP2.71
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(hydroxymethyl)piperidin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[6-[4-(hydroxymethyl)piperidin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129297870) is N-[6-[4-(hydroxymethyl)piperidin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[6-[4-(hydroxymethyl)piperidin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[6-[4-(hydroxymethyl)piperidin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cc2c(cc1N1CCC(CO)CC1)C(=O)N(CC(F)(F)F)C2)c1cnn2cccnc12.
What is the InChIKey of N-[6-[4-(hydroxymethyl)piperidin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BLPLRMIOPIFQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O3/c24-23(25,26)13-31-11-15-8-18(29-21(34)17-10-28-32-5-1-4-27-20(17)32)19(9-16(15)22(31)35)30-6-2-14(12-33)3-7-30/h1,4-5,8-10,14,33H,2-3,6-7,11-13H2,(H,29,34).
What are the key properties of N-[6-[4-(hydroxymethyl)piperidin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-[4-(hydroxymethyl)piperidin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(hydroxymethyl)piperidin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129297870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).