N-(methylamino)-N-[2-[4-[[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methanimidamide

C22H29F3N8O — CID 174285565

IUPACN-(methylamino)-N-[2-[4-[[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methanimidamide
SMILES[H]/N=C/N(NC)C1CC2(C1)CN(C(=O)N1CCC(Cc3cnn4cc(C(F)(F)F)cnc34)CC1)C2
InChIInChI=1S/C22H29F3N8O/c1-27-33(14-26)18-7-21(8-18)12-31(13-21)20(34)30-4-2-15(3-5-30)6-16-9-29-32-11-17(22(23,24)25)10-28-19(16)32/h9-11,14-15,18,26-27H,2-8,12-13H2,1H3/b26-14+
InChIKeyKZZMIPLTNOQZDS-VULFUBBASA-N
MW478.52 g/mol
LogP2.63
Rot. Bonds5

About N-(methylamino)-N-[2-[4-[[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methanimidamide

N-(methylamino)-N-[2-[4-[[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methanimidamide (PubChem CID 174285565) has the molecular formula C22H29F3N8O and a molecular weight of 478.52 g/mol. Its IUPAC name is N-(methylamino)-N-[2-[4-[[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methanimidamide.

Molecular Properties

Compound NameN-(methylamino)-N-[2-[4-[[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methanimidamide
PubChem CID174285565
Molecular FormulaC22H29F3N8O
Molecular Weight478.52 g/mol
Exact Mass478.24
IUPAC NameN-(methylamino)-N-[2-[4-[[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methanimidamide
SMILES[H]/N=C/N(NC)C1CC2(C1)CN(C(=O)N1CCC(Cc3cnn4cc(C(F)(F)F)cnc34)CC1)C2
InChIInChI=1S/C22H29F3N8O/c1-27-33(14-26)18-7-21(8-18)12-31(13-21)20(34)30-4-2-15(3-5-30)6-16-9-29-32-11-17(22(23,24)25)10-28-19(16)32/h9-11,14-15,18,26-27H,2-8,12-13H2,1H3/b26-14+
InChIKeyKZZMIPLTNOQZDS-VULFUBBASA-N
XLogP2.63
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(methylamino)-N-[2-[4-[[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methanimidamide?
The IUPAC name of N-(methylamino)-N-[2-[4-[[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methanimidamide (CID 174285565) is N-(methylamino)-N-[2-[4-[[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methanimidamide.
What is the SMILES notation for N-(methylamino)-N-[2-[4-[[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methanimidamide?
The canonical SMILES for N-(methylamino)-N-[2-[4-[[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methanimidamide is [H]/N=C/N(NC)C1CC2(C1)CN(C(=O)N1CCC(Cc3cnn4cc(C(F)(F)F)cnc34)CC1)C2.
What is the InChIKey of N-(methylamino)-N-[2-[4-[[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methanimidamide?
The InChIKey is KZZMIPLTNOQZDS-VULFUBBASA-N. The full InChI is InChI=1S/C22H29F3N8O/c1-27-33(14-26)18-7-21(8-18)12-31(13-21)20(34)30-4-2-15(3-5-30)6-16-9-29-32-11-17(22(23,24)25)10-28-19(16)32/h9-11,14-15,18,26-27H,2-8,12-13H2,1H3/b26-14+.
What are the key properties of N-(methylamino)-N-[2-[4-[[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methanimidamide?
N-(methylamino)-N-[2-[4-[[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methanimidamide has a molecular weight of 478.52 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methylamino)-N-[2-[4-[[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methanimidamide is sourced from PubChem (CID 174285565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).