[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(difluoromethoxy)cyclohexyl]methanone

C24H34F2N6O2 — CID 140826062

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(difluoromethoxy)cyclohexyl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C3CCC(OC(F)F)CC3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C24H34F2N6O2/c1-15-13-32-21(28-22(15)30-11-9-17(27)14-30)12-19(29-32)20-4-2-3-10-31(20)23(33)16-5-7-18(8-6-16)34-24(25)26/h12-13,16-18,20,24H,2-11,14,27H2,1H3/t16?,17-,18?,20-/m0/s1
InChIKeyUYCAWLPIZZCWQX-NIAPBTPMSA-N
MW476.57 g/mol
LogP3.43
Rot. Bonds5

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(difluoromethoxy)cyclohexyl]methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(difluoromethoxy)cyclohexyl]methanone (PubChem CID 140826062) has the molecular formula C24H34F2N6O2 and a molecular weight of 476.57 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]-[4-(difluoromethoxy)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]-[4-(difluoromethoxy)cyclohexyl]methanone
PubChem CID140826062
Molecular FormulaC24H34F2N6O2
Molecular Weight476.57 g/mol
Exact Mass476.27
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(difluoromethoxy)cyclohexyl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C3CCC(OC(F)F)CC3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C24H34F2N6O2/c1-15-13-32-21(28-22(15)30-11-9-17(27)14-30)12-19(29-32)20-4-2-3-10-31(20)23(33)16-5-7-18(8-6-16)34-24(25)26/h12-13,16-18,20,24H,2-11,14,27H2,1H3/t16?,17-,18?,20-/m0/s1
InChIKeyUYCAWLPIZZCWQX-NIAPBTPMSA-N
XLogP3.43
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2,2-Difluoroethoxy)-5'-methyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 168269953
N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2,2-difluoropropanamide
CID 177642096
(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
[(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
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)oxolan-3-yl]methanone
CID 89688035
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
[(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

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]-[4-(difluoromethoxy)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]-[4-(difluoromethoxy)cyclohexyl]methanone (CID 140826062) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(difluoromethoxy)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]-[4-(difluoromethoxy)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]-[4-(difluoromethoxy)cyclohexyl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)C3CCC(OC(F)F)CC3)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]-[4-(difluoromethoxy)cyclohexyl]methanone?
The InChIKey is UYCAWLPIZZCWQX-NIAPBTPMSA-N. The full InChI is InChI=1S/C24H34F2N6O2/c1-15-13-32-21(28-22(15)30-11-9-17(27)14-30)12-19(29-32)20-4-2-3-10-31(20)23(33)16-5-7-18(8-6-16)34-24(25)26/h12-13,16-18,20,24H,2-11,14,27H2,1H3/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]-[4-(difluoromethoxy)cyclohexyl]methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(difluoromethoxy)cyclohexyl]methanone has a molecular weight of 476.57 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-[4-(difluoromethoxy)cyclohexyl]methanone is sourced from PubChem (CID 140826062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).