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

C32H30F3N7O — CID 46883720

IUPACN-[3-[2-[2-(3-pyrrolidin-1-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCCN5CCCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H30F3N7O/c33-32(34,35)25-8-3-7-24(18-25)31(43)39-26-9-4-6-23(19-26)28-11-14-38-30-21-27(40-42(28)30)22-10-13-37-29(20-22)36-12-5-17-41-15-1-2-16-41/h3-4,6-11,13-14,18-21H,1-2,5,12,15-17H2,(H,36,37)(H,39,43)
InChIKeyNRHIJVYWTBCVNR-UHFFFAOYSA-N
MW585.63 g/mol
LogP6.63
Rot. Bonds9

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

N-[3-[2-[2-(3-pyrrolidin-1-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46883720) has the molecular formula C32H30F3N7O and a molecular weight of 585.63 g/mol. Its IUPAC name is N-[3-[2-[2-(3-pyrrolidin-1-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-[2-(3-pyrrolidin-1-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46883720
Molecular FormulaC32H30F3N7O
Molecular Weight585.63 g/mol
Exact Mass585.25
IUPAC NameN-[3-[2-[2-(3-pyrrolidin-1-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCCN5CCCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H30F3N7O/c33-32(34,35)25-8-3-7-24(18-25)31(43)39-26-9-4-6-23(19-26)28-11-14-38-30-21-27(40-42(28)30)22-10-13-37-29(20-22)36-12-5-17-41-15-1-2-16-41/h3-4,6-11,13-14,18-21H,1-2,5,12,15-17H2,(H,36,37)(H,39,43)
InChIKeyNRHIJVYWTBCVNR-UHFFFAOYSA-N
XLogP6.63
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 56.63
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-pyrrolidin-1-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-[2-(3-pyrrolidin-1-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46883720) is N-[3-[2-[2-(3-pyrrolidin-1-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-[2-(3-pyrrolidin-1-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-[2-(3-pyrrolidin-1-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCCN5CCCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[2-[2-(3-pyrrolidin-1-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NRHIJVYWTBCVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O/c33-32(34,35)25-8-3-7-24(18-25)31(43)39-26-9-4-6-23(19-26)28-11-14-38-30-21-27(40-42(28)30)22-10-13-37-29(20-22)36-12-5-17-41-15-1-2-16-41/h3-4,6-11,13-14,18-21H,1-2,5,12,15-17H2,(H,36,37)(H,39,43).
What are the key properties of N-[3-[2-[2-(3-pyrrolidin-1-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-[2-(3-pyrrolidin-1-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 585.63 g/mol, XLogP of 6.63, 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-pyrrolidin-1-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46883720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).