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

C32H29F3N6O — CID 46880106

IUPACN-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(Cc2ccc(-c3cnn4c(-c5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccnc34)cc2)CC1
InChIInChI=1S/C32H29F3N6O/c1-39-14-16-40(17-15-39)21-22-8-10-23(11-9-22)28-20-37-41-29(12-13-36-30(28)41)24-4-3-7-27(19-24)38-31(42)25-5-2-6-26(18-25)32(33,34)35/h2-13,18-20H,14-17,21H2,1H3,(H,38,42)
InChIKeyBUZOTBWJKYSTEL-UHFFFAOYSA-N
MW570.62 g/mol
LogP6.08
Rot. Bonds6

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

N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46880106) has the molecular formula C32H29F3N6O and a molecular weight of 570.62 g/mol. Its IUPAC name is N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46880106
Molecular FormulaC32H29F3N6O
Molecular Weight570.62 g/mol
Exact Mass570.24
IUPAC NameN-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(Cc2ccc(-c3cnn4c(-c5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccnc34)cc2)CC1
InChIInChI=1S/C32H29F3N6O/c1-39-14-16-40(17-15-39)21-22-8-10-23(11-9-22)28-20-37-41-29(12-13-36-30(28)41)24-4-3-7-27(19-24)38-31(42)25-5-2-6-26(18-25)32(33,34)35/h2-13,18-20H,14-17,21H2,1H3,(H,38,42)
InChIKeyBUZOTBWJKYSTEL-UHFFFAOYSA-N
XLogP6.08
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46880106) is N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(-c3cnn4c(-c5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccnc34)cc2)CC1.
What is the InChIKey of N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BUZOTBWJKYSTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O/c1-39-14-16-40(17-15-39)21-22-8-10-23(11-9-22)28-20-37-41-29(12-13-36-30(28)41)24-4-3-7-27(19-24)38-31(42)25-5-2-6-26(18-25)32(33,34)35/h2-13,18-20H,14-17,21H2,1H3,(H,38,42).
What are the key properties of N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 570.62 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46880106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).