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

C25H34F3N5O — CID 140928636

IUPAC[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-[2-(trifluoromethyl)cyclohexyl]methanone
SMILESCc1cn2nc([C@@H]3CCCCC3C(=O)C3CCCCC3C(F)(F)F)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C25H34F3N5O/c1-15-13-33-22(30-24(15)32-11-10-16(29)14-32)12-21(31-33)17-6-2-3-7-18(17)23(34)19-8-4-5-9-20(19)25(26,27)28/h12-13,16-20H,2-11,14,29H2,1H3/t16-,17+,18?,19?,20?/m0/s1
InChIKeyCFIQXCMHFPCLKX-RWTLDIJBSA-N
MW477.58 g/mol
LogP4.79
Rot. Bonds4

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

[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-[2-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 140928636) has the molecular formula C25H34F3N5O and a molecular weight of 477.58 g/mol. Its IUPAC name is [(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-[2-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-[2-(trifluoromethyl)cyclohexyl]methanone
PubChem CID140928636
Molecular FormulaC25H34F3N5O
Molecular Weight477.58 g/mol
Exact Mass477.27
IUPAC Name[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-[2-(trifluoromethyl)cyclohexyl]methanone
SMILESCc1cn2nc([C@@H]3CCCCC3C(=O)C3CCCCC3C(F)(F)F)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C25H34F3N5O/c1-15-13-33-22(30-24(15)32-11-10-16(29)14-32)12-21(31-33)17-6-2-3-7-18(17)23(34)19-8-4-5-9-20(19)25(26,27)28/h12-13,16-20H,2-11,14,29H2,1H3/t16-,17+,18?,19?,20?/m0/s1
InChIKeyCFIQXCMHFPCLKX-RWTLDIJBSA-N
XLogP4.79
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide
CID 10433457
(3a-butyl-5-fluoro-1,2,3,6-tetrahydroindazol-3-yl)-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 68085306
(2R)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
CID 70304355
3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide
CID 70347341
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 89660283
4-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)butan-1-one
CID 89687982
2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5,5,5-trifluoro-4-(methylamino)pentan-1-one
CID 89688000
3-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4,4,4-trifluoro-2-(methylaminomethyl)butan-1-one
CID 89688032
4-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-(difluoromethylamino)pentan-1-one
CID 89995889
2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)pentan-1-one
CID 90196659
2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)butan-1-one
CID 90345963

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-[2-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of [(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-[2-(trifluoromethyl)cyclohexyl]methanone (CID 140928636) is [(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-[2-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for [(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-[2-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for [(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-[2-(trifluoromethyl)cyclohexyl]methanone is Cc1cn2nc([C@@H]3CCCCC3C(=O)C3CCCCC3C(F)(F)F)cc2nc1N1CC[C@H](N)C1.
What is the InChIKey of [(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-[2-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is CFIQXCMHFPCLKX-RWTLDIJBSA-N. The full InChI is InChI=1S/C25H34F3N5O/c1-15-13-33-22(30-24(15)32-11-10-16(29)14-32)12-21(31-33)17-6-2-3-7-18(17)23(34)19-8-4-5-9-20(19)25(26,27)28/h12-13,16-20H,2-11,14,29H2,1H3/t16-,17+,18?,19?,20?/m0/s1.
What are the key properties of [(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-[2-(trifluoromethyl)cyclohexyl]methanone?
[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-[2-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 477.58 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-[2-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 140928636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).