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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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).