N-[3-[3-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C30H29F3N6O — CID 46879959

IUPACN-[3-[3-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(CCCC#Cc2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)CC1
InChIInChI=1S/C30H29F3N6O/c1-37-15-17-38(18-16-37)14-4-2-3-7-24-21-35-39-27(12-13-34-28(24)39)22-8-6-11-26(20-22)36-29(40)23-9-5-10-25(19-23)30(31,32)33/h5-6,8-13,19-21H,2,4,14-18H2,1H3,(H,36,40)
InChIKeyYIICPBQWCOBAJU-UHFFFAOYSA-N
MW546.60 g/mol
LogP5.05
Rot. Bonds6

About N-[3-[3-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[3-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46879959) has the molecular formula C30H29F3N6O and a molecular weight of 546.60 g/mol. Its IUPAC name is N-[3-[3-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46879959
Molecular FormulaC30H29F3N6O
Molecular Weight546.60 g/mol
Exact Mass546.24
IUPAC NameN-[3-[3-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(CCCC#Cc2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)CC1
InChIInChI=1S/C30H29F3N6O/c1-37-15-17-38(18-16-37)14-4-2-3-7-24-21-35-39-27(12-13-34-28(24)39)22-8-6-11-26(20-22)36-29(40)23-9-5-10-25(19-23)30(31,32)33/h5-6,8-13,19-21H,2,4,14-18H2,1H3,(H,36,40)
InChIKeyYIICPBQWCOBAJU-UHFFFAOYSA-N
XLogP5.05
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46879959) is N-[3-[3-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is CN1CCN(CCCC#Cc2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)CC1.
What is the InChIKey of N-[3-[3-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YIICPBQWCOBAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O/c1-37-15-17-38(18-16-37)14-4-2-3-7-24-21-35-39-27(12-13-34-28(24)39)22-8-6-11-26(20-22)36-29(40)23-9-5-10-25(19-23)30(31,32)33/h5-6,8-13,19-21H,2,4,14-18H2,1H3,(H,36,40).
What are the key properties of N-[3-[3-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 546.60 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46879959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).