5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

C27H26F3N5O5 — CID 155884157

IUPAC5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc2oc(C3=C(C(=O)N4CCC[C@@H]4CO)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc12
InChIInChI=1S/C27H26F3N5O5/c1-39-16-10-5-11-17-20(16)32-24(40-17)19-21(26(38)34-12-6-9-15(34)13-36)31-23-18(14-7-3-2-4-8-14)22(27(28,29)30)33-35(23)25(19)37/h2-5,7-8,10-11,15,18,22-23,31,33,36H,6,9,12-13H2,1H3/t15-,18?,22?,23?/m1/s1
InChIKeyLMEOECSGMYKHOP-VRENIQPISA-N
MW557.53 g/mol
LogP2.52
Rot. Bonds5

About 5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155884157) has the molecular formula C27H26F3N5O5 and a molecular weight of 557.53 g/mol. Its IUPAC name is 5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155884157
Molecular FormulaC27H26F3N5O5
Molecular Weight557.53 g/mol
Exact Mass557.19
IUPAC Name5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc2oc(C3=C(C(=O)N4CCC[C@@H]4CO)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc12
InChIInChI=1S/C27H26F3N5O5/c1-39-16-10-5-11-17-20(16)32-24(40-17)19-21(26(38)34-12-6-9-15(34)13-36)31-23-18(14-7-3-2-4-8-14)22(27(28,29)30)33-35(23)25(19)37/h2-5,7-8,10-11,15,18,22-23,31,33,36H,6,9,12-13H2,1H3/t15-,18?,22?,23?/m1/s1
InChIKeyLMEOECSGMYKHOP-VRENIQPISA-N
XLogP2.52
TPSA120.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.53
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155884157) is 5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1cccc2oc(C3=C(C(=O)N4CCC[C@@H]4CO)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc12.
What is the InChIKey of 5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LMEOECSGMYKHOP-VRENIQPISA-N. The full InChI is InChI=1S/C27H26F3N5O5/c1-39-16-10-5-11-17-20(16)32-24(40-17)19-21(26(38)34-12-6-9-15(34)13-36)31-23-18(14-7-3-2-4-8-14)22(27(28,29)30)33-35(23)25(19)37/h2-5,7-8,10-11,15,18,22-23,31,33,36H,6,9,12-13H2,1H3/t15-,18?,22?,23?/m1/s1.
What are the key properties of 5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 557.53 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155884157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).