2-amino-1-[(3R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone

C22H30F3N5O — CID 162724048

IUPAC2-amino-1-[(3R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone
SMILESCc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c([C@@H]2CCCN(C(=O)CN)C2)c1C
InChIInChI=1S/C22H30F3N5O/c1-13-14(2)27-19-10-18(15-5-7-17(8-6-15)22(23,24)25)28-30(19)21(13)16-4-3-9-29(12-16)20(31)11-26/h10,15-17H,3-9,11-12,26H2,1-2H3/t15?,16-,17?/m1/s1
InChIKeyPGWSLPFPLCHVDR-AQFXKWCLSA-N
MW437.51 g/mol
LogP3.85
Rot. Bonds3

About 2-amino-1-[(3R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone

2-amino-1-[(3R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone (PubChem CID 162724048) has the molecular formula C22H30F3N5O and a molecular weight of 437.51 g/mol. Its IUPAC name is 2-amino-1-[(3R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[(3R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone
PubChem CID162724048
Molecular FormulaC22H30F3N5O
Molecular Weight437.51 g/mol
Exact Mass437.24
IUPAC Name2-amino-1-[(3R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone
SMILESCc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c([C@@H]2CCCN(C(=O)CN)C2)c1C
InChIInChI=1S/C22H30F3N5O/c1-13-14(2)27-19-10-18(15-5-7-17(8-6-15)22(23,24)25)28-30(19)21(13)16-4-3-9-29(12-16)20(31)11-26/h10,15-17H,3-9,11-12,26H2,1-2H3/t15?,16-,17?/m1/s1
InChIKeyPGWSLPFPLCHVDR-AQFXKWCLSA-N
XLogP3.85
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[(3R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone (CID 162724048) is 2-amino-1-[(3R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[(3R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[(3R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone is Cc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c([C@@H]2CCCN(C(=O)CN)C2)c1C.
What is the InChIKey of 2-amino-1-[(3R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone?
The InChIKey is PGWSLPFPLCHVDR-AQFXKWCLSA-N. The full InChI is InChI=1S/C22H30F3N5O/c1-13-14(2)27-19-10-18(15-5-7-17(8-6-15)22(23,24)25)28-30(19)21(13)16-4-3-9-29(12-16)20(31)11-26/h10,15-17H,3-9,11-12,26H2,1-2H3/t15?,16-,17?/m1/s1.
What are the key properties of 2-amino-1-[(3R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone?
2-amino-1-[(3R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone has a molecular weight of 437.51 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 162724048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).