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

C31H29F3N6O2 — CID 46880229

IUPACN-[3-[3-[5-[(4-ethylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2cc(-c3cnn4c(-c5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccnc34)co2)CC1
InChIInChI=1S/C31H29F3N6O2/c1-2-38-11-13-39(14-12-38)19-26-17-23(20-42-26)27-18-36-40-28(9-10-35-29(27)40)21-5-4-8-25(16-21)37-30(41)22-6-3-7-24(15-22)31(32,33)34/h3-10,15-18,20H,2,11-14,19H2,1H3,(H,37,41)
InChIKeyDATHYHLOJYBUAS-UHFFFAOYSA-N
MW574.61 g/mol
LogP6.06
Rot. Bonds7

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

N-[3-[3-[5-[(4-ethylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46880229) has the molecular formula C31H29F3N6O2 and a molecular weight of 574.61 g/mol. Its IUPAC name is N-[3-[3-[5-[(4-ethylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-[5-[(4-ethylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46880229
Molecular FormulaC31H29F3N6O2
Molecular Weight574.61 g/mol
Exact Mass574.23
IUPAC NameN-[3-[3-[5-[(4-ethylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2cc(-c3cnn4c(-c5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccnc34)co2)CC1
InChIInChI=1S/C31H29F3N6O2/c1-2-38-11-13-39(14-12-38)19-26-17-23(20-42-26)27-18-36-40-28(9-10-35-29(27)40)21-5-4-8-25(16-21)37-30(41)22-6-3-7-24(15-22)31(32,33)34/h3-10,15-18,20H,2,11-14,19H2,1H3,(H,37,41)
InChIKeyDATHYHLOJYBUAS-UHFFFAOYSA-N
XLogP6.06
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[5-[(4-ethylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-[5-[(4-ethylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46880229) is N-[3-[3-[5-[(4-ethylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-[5-[(4-ethylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-[5-[(4-ethylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2cc(-c3cnn4c(-c5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccnc34)co2)CC1.
What is the InChIKey of N-[3-[3-[5-[(4-ethylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DATHYHLOJYBUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O2/c1-2-38-11-13-39(14-12-38)19-26-17-23(20-42-26)27-18-36-40-28(9-10-35-29(27)40)21-5-4-8-25(16-21)37-30(41)22-6-3-7-24(15-22)31(32,33)34/h3-10,15-18,20H,2,11-14,19H2,1H3,(H,37,41).
What are the key properties of N-[3-[3-[5-[(4-ethylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-[5-[(4-ethylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 574.61 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[5-[(4-ethylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46880229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).