N-[3-[3-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C29H26F3N7O — CID 45375869

IUPACN-[3-[3-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)CCNc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cn1
InChIInChI=1S/C29H26F3N7O/c1-38(2)14-13-33-26-10-9-21(17-35-26)24-18-36-39-25(11-12-34-27(24)39)19-5-4-8-23(16-19)37-28(40)20-6-3-7-22(15-20)29(30,31)32/h3-12,15-18H,13-14H2,1-2H3,(H,33,35)(H,37,40)
InChIKeySOMNTMFCUYIBSJ-UHFFFAOYSA-N
MW545.57 g/mol
LogP5.70
Rot. Bonds8

About N-[3-[3-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[3-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 45375869) has the molecular formula C29H26F3N7O and a molecular weight of 545.57 g/mol. Its IUPAC name is N-[3-[3-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID45375869
Molecular FormulaC29H26F3N7O
Molecular Weight545.57 g/mol
Exact Mass545.22
IUPAC NameN-[3-[3-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)CCNc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cn1
InChIInChI=1S/C29H26F3N7O/c1-38(2)14-13-33-26-10-9-21(17-35-26)24-18-36-39-25(11-12-34-27(24)39)19-5-4-8-23(16-19)37-28(40)20-6-3-7-22(15-20)29(30,31)32/h3-12,15-18H,13-14H2,1-2H3,(H,33,35)(H,37,40)
InChIKeySOMNTMFCUYIBSJ-UHFFFAOYSA-N
XLogP5.70
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 45375869) is N-[3-[3-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is CN(C)CCNc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cn1.
What is the InChIKey of N-[3-[3-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SOMNTMFCUYIBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O/c1-38(2)14-13-33-26-10-9-21(17-35-26)24-18-36-39-25(11-12-34-27(24)39)19-5-4-8-23(16-19)37-28(40)20-6-3-7-22(15-20)29(30,31)32/h3-12,15-18H,13-14H2,1-2H3,(H,33,35)(H,37,40).
What are the key properties of N-[3-[3-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 545.57 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 45375869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).