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

C22H31F3N8O2 — CID 118913308

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[3-methyl-6-(trifluoromethyl)oxadiazinan-5-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C3CN(C)NOC3C(F)(F)F)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C22H31F3N8O2/c1-13-10-33-18(27-20(13)31-8-6-14(26)11-31)9-16(28-33)17-5-3-4-7-32(17)21(34)15-12-30(2)29-35-19(15)22(23,24)25/h9-10,14-15,17,19,29H,3-8,11-12,26H2,1-2H3/t14-,15?,17-,19?/m0/s1
InChIKeyJNHIGUHDTZDOJZ-CKXIEVRYSA-N
MW496.54 g/mol
LogP1.56
Rot. Bonds3

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

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[3-methyl-6-(trifluoromethyl)oxadiazinan-5-yl]methanone (PubChem CID 118913308) has the molecular formula C22H31F3N8O2 and a molecular weight of 496.54 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]-[3-methyl-6-(trifluoromethyl)oxadiazinan-5-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]-[3-methyl-6-(trifluoromethyl)oxadiazinan-5-yl]methanone
PubChem CID118913308
Molecular FormulaC22H31F3N8O2
Molecular Weight496.54 g/mol
Exact Mass496.25
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[3-methyl-6-(trifluoromethyl)oxadiazinan-5-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C3CN(C)NOC3C(F)(F)F)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C22H31F3N8O2/c1-13-10-33-18(27-20(13)31-8-6-14(26)11-31)9-16(28-33)17-5-3-4-7-32(17)21(34)15-12-30(2)29-35-19(15)22(23,24)25/h9-10,14-15,17,19,29H,3-8,11-12,26H2,1-2H3/t14-,15?,17-,19?/m0/s1
InChIKeyJNHIGUHDTZDOJZ-CKXIEVRYSA-N
XLogP1.56
TPSA104.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]-[3-methyl-6-(trifluoromethyl)oxadiazinan-5-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]-[3-methyl-6-(trifluoromethyl)oxadiazinan-5-yl]methanone (CID 118913308) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[3-methyl-6-(trifluoromethyl)oxadiazinan-5-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]-[3-methyl-6-(trifluoromethyl)oxadiazinan-5-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]-[3-methyl-6-(trifluoromethyl)oxadiazinan-5-yl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)C3CN(C)NOC3C(F)(F)F)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]-[3-methyl-6-(trifluoromethyl)oxadiazinan-5-yl]methanone?
The InChIKey is JNHIGUHDTZDOJZ-CKXIEVRYSA-N. The full InChI is InChI=1S/C22H31F3N8O2/c1-13-10-33-18(27-20(13)31-8-6-14(26)11-31)9-16(28-33)17-5-3-4-7-32(17)21(34)15-12-30(2)29-35-19(15)22(23,24)25/h9-10,14-15,17,19,29H,3-8,11-12,26H2,1-2H3/t14-,15?,17-,19?/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]-[3-methyl-6-(trifluoromethyl)oxadiazinan-5-yl]methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[3-methyl-6-(trifluoromethyl)oxadiazinan-5-yl]methanone has a molecular weight of 496.54 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 9 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]-[3-methyl-6-(trifluoromethyl)oxadiazinan-5-yl]methanone is sourced from PubChem (CID 118913308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).