N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-hydroxyethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

C29H30F3N5O2 — CID 162370359

IUPACN-[(2S)-2-(1-benzylpiperidin-4-yl)-2-hydroxyethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC[C@@H](O)C2CCN(Cc3ccccc3)CC2)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12
InChIInChI=1S/C29H30F3N5O2/c1-19-24(16-33-27-15-25(35-37(19)27)22-8-5-9-23(14-22)29(30,31)32)28(39)34-17-26(38)21-10-12-36(13-11-21)18-20-6-3-2-4-7-20/h2-9,14-16,21,26,38H,10-13,17-18H2,1H3,(H,34,39)/t26-/m1/s1
InChIKeyLUOABKNFIWPIPI-AREMUKBSSA-N
MW537.59 g/mol
LogP4.73
Rot. Bonds7

About N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-hydroxyethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-hydroxyethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 162370359) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-hydroxyethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(1-benzylpiperidin-4-yl)-2-hydroxyethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID162370359
Molecular FormulaC29H30F3N5O2
Molecular Weight537.59 g/mol
Exact Mass537.24
IUPAC NameN-[(2S)-2-(1-benzylpiperidin-4-yl)-2-hydroxyethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC[C@@H](O)C2CCN(Cc3ccccc3)CC2)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12
InChIInChI=1S/C29H30F3N5O2/c1-19-24(16-33-27-15-25(35-37(19)27)22-8-5-9-23(14-22)29(30,31)32)28(39)34-17-26(38)21-10-12-36(13-11-21)18-20-6-3-2-4-7-20/h2-9,14-16,21,26,38H,10-13,17-18H2,1H3,(H,34,39)/t26-/m1/s1
InChIKeyLUOABKNFIWPIPI-AREMUKBSSA-N
XLogP4.73
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-hydroxyethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-hydroxyethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 162370359) is N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-hydroxyethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-hydroxyethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-hydroxyethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1c(C(=O)NC[C@@H](O)C2CCN(Cc3ccccc3)CC2)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12.
What is the InChIKey of N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-hydroxyethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is LUOABKNFIWPIPI-AREMUKBSSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c1-19-24(16-33-27-15-25(35-37(19)27)22-8-5-9-23(14-22)29(30,31)32)28(39)34-17-26(38)21-10-12-36(13-11-21)18-20-6-3-2-4-7-20/h2-9,14-16,21,26,38H,10-13,17-18H2,1H3,(H,34,39)/t26-/m1/s1.
What are the key properties of N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-hydroxyethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-hydroxyethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 537.59 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-hydroxyethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 162370359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).