[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone

C22H27F3N8O — CID 58030268

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C(F)(F)F)n(C)n3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C22H27F3N8O/c1-13-11-33-19(27-20(13)31-8-6-14(26)12-31)10-15(29-33)17-5-3-4-7-32(17)21(34)16-9-18(22(23,24)25)30(2)28-16/h9-11,14,17H,3-8,12,26H2,1-2H3/t14-,17-/m0/s1
InChIKeyXNQUWZTZTSWSOX-YOEHRIQHSA-N
MW476.51 g/mol
LogP2.69
Rot. Bonds3

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (PubChem CID 58030268) has the molecular formula C22H27F3N8O and a molecular weight of 476.51 g/mol. Its IUPAC name is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
PubChem CID58030268
Molecular FormulaC22H27F3N8O
Molecular Weight476.51 g/mol
Exact Mass476.23
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C(F)(F)F)n(C)n3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C22H27F3N8O/c1-13-11-33-19(27-20(13)31-8-6-14(26)12-31)10-15(29-33)17-5-3-4-7-32(17)21(34)16-9-18(22(23,24)25)30(2)28-16/h9-11,14,17H,3-8,12,26H2,1-2H3/t14-,17-/m0/s1
InChIKeyXNQUWZTZTSWSOX-YOEHRIQHSA-N
XLogP2.69
TPSA97.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (CID 58030268) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C(F)(F)F)n(C)n3)cc2nc1N1CC[C@H](N)C1.
What is the InChIKey of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The InChIKey is XNQUWZTZTSWSOX-YOEHRIQHSA-N. The full InChI is InChI=1S/C22H27F3N8O/c1-13-11-33-19(27-20(13)31-8-6-14(26)12-31)10-15(29-33)17-5-3-4-7-32(17)21(34)16-9-18(22(23,24)25)30(2)28-16/h9-11,14,17H,3-8,12,26H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone has a molecular weight of 476.51 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 58030268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).