[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4,6-diethyl-1-methyl-3-(2,2,2-trifluoroethanimidoyl)piperidin-3-yl]methanone

C29H43F3N8O — CID 123202638

IUPAC[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4,6-diethyl-1-methyl-3-(2,2,2-trifluoroethanimidoyl)piperidin-3-yl]methanone
SMILES[H]/N=C(/C(F)(F)F)C1(C(=O)N2CCCCC2c2cc3nc(N4CCC(N)C4)c(C)cn3n2)CN(C)C(CC)CC1CC
InChIInChI=1S/C29H43F3N8O/c1-5-19-13-21(6-2)37(4)17-28(19,26(34)29(30,31)32)27(41)39-11-8-7-9-23(39)22-14-24-35-25(18(3)15-40(24)36-22)38-12-10-20(33)16-38/h14-15,19-21,23,34H,5-13,16-17,33H2,1-4H3/b34-26+
InChIKeyYAEHAHXEYGXPPY-JJNGWGCYSA-N
MW576.71 g/mol
LogP4.34
Rot. Bonds6

About [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4,6-diethyl-1-methyl-3-(2,2,2-trifluoroethanimidoyl)piperidin-3-yl]methanone

[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4,6-diethyl-1-methyl-3-(2,2,2-trifluoroethanimidoyl)piperidin-3-yl]methanone (PubChem CID 123202638) has the molecular formula C29H43F3N8O and a molecular weight of 576.71 g/mol. Its IUPAC name is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4,6-diethyl-1-methyl-3-(2,2,2-trifluoroethanimidoyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4,6-diethyl-1-methyl-3-(2,2,2-trifluoroethanimidoyl)piperidin-3-yl]methanone
PubChem CID123202638
Molecular FormulaC29H43F3N8O
Molecular Weight576.71 g/mol
Exact Mass576.35
IUPAC Name[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4,6-diethyl-1-methyl-3-(2,2,2-trifluoroethanimidoyl)piperidin-3-yl]methanone
SMILES[H]/N=C(/C(F)(F)F)C1(C(=O)N2CCCCC2c2cc3nc(N4CCC(N)C4)c(C)cn3n2)CN(C)C(CC)CC1CC
InChIInChI=1S/C29H43F3N8O/c1-5-19-13-21(6-2)37(4)17-28(19,26(34)29(30,31)32)27(41)39-11-8-7-9-23(39)22-14-24-35-25(18(3)15-40(24)36-22)38-12-10-20(33)16-38/h14-15,19-21,23,34H,5-13,16-17,33H2,1-4H3/b34-26+
InChIKeyYAEHAHXEYGXPPY-JJNGWGCYSA-N
XLogP4.34
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.71
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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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
US20240043427, Example 216
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CID 171368462
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3-(1-Ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one
CID 95849268
(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
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4-amino-5-methyl-5-pyridin-2-yl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 54675732
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
CID 58029477
(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

Frequently Asked Questions

What is the IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4,6-diethyl-1-methyl-3-(2,2,2-trifluoroethanimidoyl)piperidin-3-yl]methanone?
The IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4,6-diethyl-1-methyl-3-(2,2,2-trifluoroethanimidoyl)piperidin-3-yl]methanone (CID 123202638) is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4,6-diethyl-1-methyl-3-(2,2,2-trifluoroethanimidoyl)piperidin-3-yl]methanone.
What is the SMILES notation for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4,6-diethyl-1-methyl-3-(2,2,2-trifluoroethanimidoyl)piperidin-3-yl]methanone?
The canonical SMILES for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4,6-diethyl-1-methyl-3-(2,2,2-trifluoroethanimidoyl)piperidin-3-yl]methanone is [H]/N=C(/C(F)(F)F)C1(C(=O)N2CCCCC2c2cc3nc(N4CCC(N)C4)c(C)cn3n2)CN(C)C(CC)CC1CC.
What is the InChIKey of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4,6-diethyl-1-methyl-3-(2,2,2-trifluoroethanimidoyl)piperidin-3-yl]methanone?
The InChIKey is YAEHAHXEYGXPPY-JJNGWGCYSA-N. The full InChI is InChI=1S/C29H43F3N8O/c1-5-19-13-21(6-2)37(4)17-28(19,26(34)29(30,31)32)27(41)39-11-8-7-9-23(39)22-14-24-35-25(18(3)15-40(24)36-22)38-12-10-20(33)16-38/h14-15,19-21,23,34H,5-13,16-17,33H2,1-4H3/b34-26+.
What are the key properties of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4,6-diethyl-1-methyl-3-(2,2,2-trifluoroethanimidoyl)piperidin-3-yl]methanone?
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4,6-diethyl-1-methyl-3-(2,2,2-trifluoroethanimidoyl)piperidin-3-yl]methanone has a molecular weight of 576.71 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4,6-diethyl-1-methyl-3-(2,2,2-trifluoroethanimidoyl)piperidin-3-yl]methanone is sourced from PubChem (CID 123202638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).