N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-cyano-3-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

C29H29FN6O — CID 129105257

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-cyano-3-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCC2CCN(Cc3ccccc3)CC2)cnc2cc(-c3ccc(C#N)c(F)c3)nn12
InChIInChI=1S/C29H29FN6O/c1-20-25(18-33-28-16-27(34-36(20)28)23-7-8-24(17-31)26(30)15-23)29(37)32-12-9-21-10-13-35(14-11-21)19-22-5-3-2-4-6-22/h2-8,15-16,18,21H,9-14,19H2,1H3,(H,32,37)
InChIKeyPHLGHCQFBHDONT-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.75
Rot. Bonds7

About N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-cyano-3-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-cyano-3-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 129105257) has the molecular formula C29H29FN6O and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-cyano-3-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-cyano-3-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID129105257
Molecular FormulaC29H29FN6O
Molecular Weight496.59 g/mol
Exact Mass496.24
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-cyano-3-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCC2CCN(Cc3ccccc3)CC2)cnc2cc(-c3ccc(C#N)c(F)c3)nn12
InChIInChI=1S/C29H29FN6O/c1-20-25(18-33-28-16-27(34-36(20)28)23-7-8-24(17-31)26(30)15-23)29(37)32-12-9-21-10-13-35(14-11-21)19-22-5-3-2-4-6-22/h2-8,15-16,18,21H,9-14,19H2,1H3,(H,32,37)
InChIKeyPHLGHCQFBHDONT-UHFFFAOYSA-N
XLogP4.75
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-cyano-3-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-cyano-3-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 129105257) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-cyano-3-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-cyano-3-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-cyano-3-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCC2CCN(Cc3ccccc3)CC2)cnc2cc(-c3ccc(C#N)c(F)c3)nn12.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-cyano-3-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is PHLGHCQFBHDONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O/c1-20-25(18-33-28-16-27(34-36(20)28)23-7-8-24(17-31)26(30)15-23)29(37)32-12-9-21-10-13-35(14-11-21)19-22-5-3-2-4-6-22/h2-8,15-16,18,21H,9-14,19H2,1H3,(H,32,37).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-cyano-3-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-cyano-3-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-cyano-3-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 129105257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).