N-[3-[3-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C29H24F3N5O2 — CID 46880228

IUPACN-[3-[3-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3c(-c4coc(CN5CCCC5)c4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H24F3N5O2/c30-29(31,32)22-7-3-6-20(13-22)28(38)35-23-8-4-5-19(14-23)26-9-10-33-27-25(16-34-37(26)27)21-15-24(39-18-21)17-36-11-1-2-12-36/h3-10,13-16,18H,1-2,11-12,17H2,(H,35,38)
InChIKeyUXWQKBQYLIAPJN-UHFFFAOYSA-N
MW531.54 g/mol
LogP6.52
Rot. Bonds6

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

N-[3-[3-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46880228) has the molecular formula C29H24F3N5O2 and a molecular weight of 531.54 g/mol. Its IUPAC name is N-[3-[3-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46880228
Molecular FormulaC29H24F3N5O2
Molecular Weight531.54 g/mol
Exact Mass531.19
IUPAC NameN-[3-[3-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3c(-c4coc(CN5CCCC5)c4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H24F3N5O2/c30-29(31,32)22-7-3-6-20(13-22)28(38)35-23-8-4-5-19(14-23)26-9-10-33-27-25(16-34-37(26)27)21-15-24(39-18-21)17-36-11-1-2-12-36/h3-10,13-16,18H,1-2,11-12,17H2,(H,35,38)
InChIKeyUXWQKBQYLIAPJN-UHFFFAOYSA-N
XLogP6.52
TPSA75.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Mre 3008-F20
CID 5310960
1-[4-(Furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
CID 9801343
1-[4-(Furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea
CID 9929470
5-[[(4-Methoxyphenyl)amino]carbonyl]amino-8-ethyl-2-(2-furyl)-pyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine
CID 9953799
1-[11-Butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
CID 10623248
1-[4-(Furan-2-yl)-11-prop-2-enyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
CID 10765059
1-(2-(furan-2-yl)-8-phenethyl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-(4-methoxyphenyl)urea
CID 10791347
1-(2-(furan-2-yl)-8-methyl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-p-tolylurea
CID 10905184
1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-phenyl-urea
CID 10905799
1-[4-(Furan-2-yl)-11-propyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea
CID 10938608
N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide
CID 11014188
Ethyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate
CID 11282593

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46880228) is N-[3-[3-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2ccnc3c(-c4coc(CN5CCCC5)c4)cnn23)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[3-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UXWQKBQYLIAPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O2/c30-29(31,32)22-7-3-6-20(13-22)28(38)35-23-8-4-5-19(14-23)26-9-10-33-27-25(16-34-37(26)27)21-15-24(39-18-21)17-36-11-1-2-12-36/h3-10,13-16,18H,1-2,11-12,17H2,(H,35,38).
What are the key properties of N-[3-[3-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 531.54 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46880228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).