N-[(2S)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C46H46F8N10O8 — CID 158893155

IUPACN-[(2S)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1N1CCC(F)(CO)CC1)O[C@@](CO)(C(F)(F)F)C2)c1cnn2cccnc12.O=C(Nc1cc2c(cc1N1CCC(F)(CO)CC1)O[C@](CO)(C(F)(F)F)C2)c1cnn2cccnc12
InChIInChI=1S/2C23H23F4N5O4/c2*24-21(12-33)2-6-31(7-3-21)17-9-18-14(10-22(13-34,36-18)23(25,26)27)8-16(17)30-20(35)15-11-29-32-5-1-4-28-19(15)32/h2*1,4-5,8-9,11,33-34H,2-3,6-7,10,12-13H2,(H,30,35)/t2*22-/m10/s1
InChIKeyJEMJRFRUQBQFRJ-IKXJNKEISA-N
MW1018.92 g/mol
LogP5.02
Rot. Bonds10

About N-[(2S)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(2S)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158893155) has the molecular formula C46H46F8N10O8 and a molecular weight of 1018.92 g/mol. Its IUPAC name is N-[(2S)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID158893155
Molecular FormulaC46H46F8N10O8
Molecular Weight1018.92 g/mol
Exact Mass1018.34
IUPAC NameN-[(2S)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1N1CCC(F)(CO)CC1)O[C@@](CO)(C(F)(F)F)C2)c1cnn2cccnc12.O=C(Nc1cc2c(cc1N1CCC(F)(CO)CC1)O[C@](CO)(C(F)(F)F)C2)c1cnn2cccnc12
InChIInChI=1S/2C23H23F4N5O4/c2*24-21(12-33)2-6-31(7-3-21)17-9-18-14(10-22(13-34,36-18)23(25,26)27)8-16(17)30-20(35)15-11-29-32-5-1-4-28-19(15)32/h2*1,4-5,8-9,11,33-34H,2-3,6-7,10,12-13H2,(H,30,35)/t2*22-/m10/s1
InChIKeyJEMJRFRUQBQFRJ-IKXJNKEISA-N
XLogP5.02
TPSA224.44 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001018.92
LogP ≤ 55.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(2S)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158893155) is N-[(2S)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(2S)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(2S)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cc2c(cc1N1CCC(F)(CO)CC1)O[C@@](CO)(C(F)(F)F)C2)c1cnn2cccnc12.O=C(Nc1cc2c(cc1N1CCC(F)(CO)CC1)O[C@](CO)(C(F)(F)F)C2)c1cnn2cccnc12.
What is the InChIKey of N-[(2S)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JEMJRFRUQBQFRJ-IKXJNKEISA-N. The full InChI is InChI=1S/2C23H23F4N5O4/c2*24-21(12-33)2-6-31(7-3-21)17-9-18-14(10-22(13-34,36-18)23(25,26)27)8-16(17)30-20(35)15-11-29-32-5-1-4-28-19(15)32/h2*1,4-5,8-9,11,33-34H,2-3,6-7,10,12-13H2,(H,30,35)/t2*22-/m10/s1.
What are the key properties of N-[(2S)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(2S)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1018.92 g/mol, XLogP of 5.02, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158893155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).