N-[3-[3-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C29H26F3N7O — CID 46880226

IUPACN-[3-[3-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3c(-c4cnn(CCN5CCCC5)c4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H26F3N7O/c30-29(31,32)23-7-3-6-21(15-23)28(40)36-24-8-4-5-20(16-24)26-9-10-33-27-25(18-35-39(26)27)22-17-34-38(19-22)14-13-37-11-1-2-12-37/h3-10,15-19H,1-2,11-14H2,(H,36,40)
InChIKeyCNAMYLDNIIXYMW-UHFFFAOYSA-N
MW545.57 g/mol
LogP5.63
Rot. Bonds7

About N-[3-[3-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[3-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46880226) has the molecular formula C29H26F3N7O and a molecular weight of 545.57 g/mol. Its IUPAC name is N-[3-[3-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46880226
Molecular FormulaC29H26F3N7O
Molecular Weight545.57 g/mol
Exact Mass545.22
IUPAC NameN-[3-[3-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3c(-c4cnn(CCN5CCCC5)c4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H26F3N7O/c30-29(31,32)23-7-3-6-21(15-23)28(40)36-24-8-4-5-20(16-24)26-9-10-33-27-25(18-35-39(26)27)22-17-34-38(19-22)14-13-37-11-1-2-12-37/h3-10,15-19H,1-2,11-14H2,(H,36,40)
InChIKeyCNAMYLDNIIXYMW-UHFFFAOYSA-N
XLogP5.63
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46880226) is N-[3-[3-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2ccnc3c(-c4cnn(CCN5CCCC5)c4)cnn23)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[3-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CNAMYLDNIIXYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O/c30-29(31,32)23-7-3-6-21(15-23)28(40)36-24-8-4-5-20(16-24)26-9-10-33-27-25(18-35-39(26)27)22-17-34-38(19-22)14-13-37-11-1-2-12-37/h3-10,15-19H,1-2,11-14H2,(H,36,40).
What are the key properties of N-[3-[3-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 545.57 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46880226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).