N-[3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C30H26F3N7O — CID 46880140

IUPACN-[3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(c2ccc(-c3cnn4c(-c5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccnc34)cn2)CC1
InChIInChI=1S/C30H26F3N7O/c1-38-12-14-39(15-13-38)27-9-8-22(18-35-27)25-19-36-40-26(10-11-34-28(25)40)20-4-3-7-24(17-20)37-29(41)21-5-2-6-23(16-21)30(31,32)33/h2-11,16-19H,12-15H2,1H3,(H,37,41)
InChIKeyDNDVGFIEWOHGAH-UHFFFAOYSA-N
MW557.58 g/mol
LogP5.48
Rot. Bonds5

About N-[3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46880140) has the molecular formula C30H26F3N7O and a molecular weight of 557.58 g/mol. Its IUPAC name is N-[3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46880140
Molecular FormulaC30H26F3N7O
Molecular Weight557.58 g/mol
Exact Mass557.22
IUPAC NameN-[3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(c2ccc(-c3cnn4c(-c5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccnc34)cn2)CC1
InChIInChI=1S/C30H26F3N7O/c1-38-12-14-39(15-13-38)27-9-8-22(18-35-27)25-19-36-40-26(10-11-34-28(25)40)20-4-3-7-24(17-20)37-29(41)21-5-2-6-23(16-21)30(31,32)33/h2-11,16-19H,12-15H2,1H3,(H,37,41)
InChIKeyDNDVGFIEWOHGAH-UHFFFAOYSA-N
XLogP5.48
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46880140) is N-[3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is CN1CCN(c2ccc(-c3cnn4c(-c5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccnc34)cn2)CC1.
What is the InChIKey of N-[3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DNDVGFIEWOHGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O/c1-38-12-14-39(15-13-38)27-9-8-22(18-35-27)25-19-36-40-26(10-11-34-28(25)40)20-4-3-7-24(17-20)37-29(41)21-5-2-6-23(16-21)30(31,32)33/h2-11,16-19H,12-15H2,1H3,(H,37,41).
What are the key properties of N-[3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 557.58 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46880140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).