N-[3-[2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C32H28F3N7O2 — CID 46883721

IUPACN-[3-[2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCCN5CCCC5=O)c4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H28F3N7O2/c33-32(34,35)24-7-1-6-23(17-24)31(44)39-25-8-2-5-22(18-25)27-11-14-38-29-20-26(40-42(27)29)21-10-13-37-28(19-21)36-12-4-16-41-15-3-9-30(41)43/h1-2,5-8,10-11,13-14,17-20H,3-4,9,12,15-16H2,(H,36,37)(H,39,44)
InChIKeyYAMWVJGVIAAELZ-UHFFFAOYSA-N
MW599.62 g/mol
LogP6.15
Rot. Bonds9

About N-[3-[2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46883721) has the molecular formula C32H28F3N7O2 and a molecular weight of 599.62 g/mol. Its IUPAC name is N-[3-[2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46883721
Molecular FormulaC32H28F3N7O2
Molecular Weight599.62 g/mol
Exact Mass599.23
IUPAC NameN-[3-[2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCCN5CCCC5=O)c4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H28F3N7O2/c33-32(34,35)24-7-1-6-23(17-24)31(44)39-25-8-2-5-22(18-25)27-11-14-38-29-20-26(40-42(27)29)21-10-13-37-28(19-21)36-12-4-16-41-15-3-9-30(41)43/h1-2,5-8,10-11,13-14,17-20H,3-4,9,12,15-16H2,(H,36,37)(H,39,44)
InChIKeyYAMWVJGVIAAELZ-UHFFFAOYSA-N
XLogP6.15
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.62
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46883721) is N-[3-[2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCCN5CCCC5=O)c4)nn23)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YAMWVJGVIAAELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N7O2/c33-32(34,35)24-7-1-6-23(17-24)31(44)39-25-8-2-5-22(18-25)27-11-14-38-29-20-26(40-42(27)29)21-10-13-37-28(19-21)36-12-4-16-41-15-3-9-30(41)43/h1-2,5-8,10-11,13-14,17-20H,3-4,9,12,15-16H2,(H,36,37)(H,39,44).
What are the key properties of N-[3-[2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 599.62 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46883721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).