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

C24H33F3N6O — CID 140573385

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C3CCCCC3C(F)(F)F)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C24H33F3N6O/c1-15-13-33-21(29-22(15)31-11-9-16(28)14-31)12-19(30-33)20-8-4-5-10-32(20)23(34)17-6-2-3-7-18(17)24(25,26)27/h12-13,16-18,20H,2-11,14,28H2,1H3/t16-,17?,18?,20-/m0/s1
InChIKeyBXKAIQSRBODOLU-NNZWXOEDSA-N
MW478.56 g/mol
LogP4.00
Rot. Bonds3

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

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 140573385) has the molecular formula C24H33F3N6O and a molecular weight of 478.56 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]-[2-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
PubChem CID140573385
Molecular FormulaC24H33F3N6O
Molecular Weight478.56 g/mol
Exact Mass478.27
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C3CCCCC3C(F)(F)F)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C24H33F3N6O/c1-15-13-33-21(29-22(15)31-11-9-16(28)14-31)12-19(30-33)20-8-4-5-10-32(20)23(34)17-6-2-3-7-18(17)24(25,26)27/h12-13,16-18,20H,2-11,14,28H2,1H3/t16-,17?,18?,20-/m0/s1
InChIKeyBXKAIQSRBODOLU-NNZWXOEDSA-N
XLogP4.00
TPSA79.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone with MolForge

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Related Compounds

(2s,3s)-3-Amino-4-(3,3-Difluoropyrrolidin-1-Yl)-N,N-Dimethyl-4-Oxo-2-(Trans-4-[1,2,4]triazolo[1,5-A]pyridin-6-Ylcyclohexyl)butanamide
CID 11554165
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(4-{pyrazolo[1,5-a]pyrimidin-5-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895717
(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethylcarbamoyl)-1-oxo-3-(4-{pyrazolo[1,5-a]pyrimidin-5-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895726
(2S,3S)-3-(4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)butan-1-one
CID 11505454
[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butan-2-yl]azanium
CID 24916987
(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)piperidin-2-one
CID 90654731
(4S,5S)-5-(aminomethyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 90654736
Cyclohexyl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 110214032
N-[3-(7-{1-[1-(3-Cyclopropylpropanoyl)piperidin-4-yl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57384126
N-[3-(7-{1-[1-(cyclopentylacetyl)piperidin-4-yl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57387890
N-[3-(7-{1-[1-(Cyclopropylacetyl)piperidin-4-yl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57388124
US9932325, Example 136
CID 132244709

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]-[2-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone (CID 140573385) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]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]-[2-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)C3CCCCC3C(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]-[2-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is BXKAIQSRBODOLU-NNZWXOEDSA-N. The full InChI is InChI=1S/C24H33F3N6O/c1-15-13-33-21(29-22(15)31-11-9-16(28)14-31)12-19(30-33)20-8-4-5-10-32(20)23(34)17-6-2-3-7-18(17)24(25,26)27/h12-13,16-18,20H,2-11,14,28H2,1H3/t16-,17?,18?,20-/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]-[2-(trifluoromethyl)cyclohexyl]methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 478.56 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]-[2-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 140573385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).