[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

C24H27F3N6O2 — CID 131996137

IUPAC[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C(F)(F)F)ccn3)cc2nc1N1C[C@@H](C)[C@@H](O)C1
InChIInChI=1S/C24H27F3N6O2/c1-14-11-31(13-20(14)34)22-15(2)12-33-21(29-22)10-17(30-33)19-5-3-4-8-32(19)23(35)18-9-16(6-7-28-18)24(25,26)27/h6-7,9-10,12,14,19-20,34H,3-5,8,11,13H2,1-2H3/t14-,19+,20+/m1/s1
InChIKeySVGLDWVETSSQRU-UAOJZALGSA-N
MW488.51 g/mol
LogP3.64
Rot. Bonds3

About [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 131996137) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID131996137
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Name[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C(F)(F)F)ccn3)cc2nc1N1C[C@@H](C)[C@@H](O)C1
InChIInChI=1S/C24H27F3N6O2/c1-14-11-31(13-20(14)34)22-15(2)12-33-21(29-22)10-17(30-33)19-5-3-4-8-32(19)23(35)18-9-16(6-7-28-18)24(25,26)27/h6-7,9-10,12,14,19-20,34H,3-5,8,11,13H2,1-2H3/t14-,19+,20+/m1/s1
InChIKeySVGLDWVETSSQRU-UAOJZALGSA-N
XLogP3.64
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 131996137) is [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C(F)(F)F)ccn3)cc2nc1N1C[C@@H](C)[C@@H](O)C1.
What is the InChIKey of [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is SVGLDWVETSSQRU-UAOJZALGSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-14-11-31(13-20(14)34)22-15(2)12-33-21(29-22)10-17(30-33)19-5-3-4-8-32(19)23(35)18-9-16(6-7-28-18)24(25,26)27/h6-7,9-10,12,14,19-20,34H,3-5,8,11,13H2,1-2H3/t14-,19+,20+/m1/s1.
What are the key properties of [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 488.51 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 131996137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).