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

C30H25F4N7O — CID 46879461

IUPACN-[4-fluoro-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(c2ccc(-c3cnn4c(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)ccc5F)ccnc34)cn2)CC1
InChIInChI=1S/C30H25F4N7O/c1-39-11-13-40(14-12-39)27-8-5-20(17-36-27)24-18-37-41-26(9-10-35-28(24)41)23-16-22(6-7-25(23)31)38-29(42)19-3-2-4-21(15-19)30(32,33)34/h2-10,15-18H,11-14H2,1H3,(H,38,42)
InChIKeyPIGVLAUTQMIRBH-UHFFFAOYSA-N
MW575.57 g/mol
LogP5.62
Rot. Bonds5

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

N-[4-fluoro-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46879461) has the molecular formula C30H25F4N7O and a molecular weight of 575.57 g/mol. Its IUPAC name is N-[4-fluoro-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46879461
Molecular FormulaC30H25F4N7O
Molecular Weight575.57 g/mol
Exact Mass575.21
IUPAC NameN-[4-fluoro-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(c2ccc(-c3cnn4c(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)ccc5F)ccnc34)cn2)CC1
InChIInChI=1S/C30H25F4N7O/c1-39-11-13-40(14-12-39)27-8-5-20(17-36-27)24-18-37-41-26(9-10-35-28(24)41)23-16-22(6-7-25(23)31)38-29(42)19-3-2-4-21(15-19)30(32,33)34/h2-10,15-18H,11-14H2,1H3,(H,38,42)
InChIKeyPIGVLAUTQMIRBH-UHFFFAOYSA-N
XLogP5.62
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.57
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-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-[4-fluoro-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46879461) is N-[4-fluoro-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-[4-fluoro-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-[4-fluoro-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is CN1CCN(c2ccc(-c3cnn4c(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)ccc5F)ccnc34)cn2)CC1.
What is the InChIKey of N-[4-fluoro-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PIGVLAUTQMIRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N7O/c1-39-11-13-40(14-12-39)27-8-5-20(17-36-27)24-18-37-41-26(9-10-35-28(24)41)23-16-22(6-7-25(23)31)38-29(42)19-3-2-4-21(15-19)30(32,33)34/h2-10,15-18H,11-14H2,1H3,(H,38,42).
What are the key properties of N-[4-fluoro-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-fluoro-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 575.57 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-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 46879461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).