N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide

C22H24F3N5OS — CID 178124928

IUPACN-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide
SMILESCN1CCC2(Nc3cccc4c(SC(F)(F)F)c(C#CCNC(=O)C5CC5)nn34)CC2C1
InChIInChI=1S/C22H24F3N5OS/c1-29-11-9-21(12-15(21)13-29)27-18-6-2-5-17-19(32-22(23,24)25)16(28-30(17)18)4-3-10-26-20(31)14-7-8-14/h2,5-6,14-15,27H,7-13H2,1H3,(H,26,31)
InChIKeyFXFAJZOTBOCOON-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.33
Rot. Bonds5

About N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide

N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide (PubChem CID 178124928) has the molecular formula C22H24F3N5OS and a molecular weight of 463.53 g/mol. Its IUPAC name is N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide
PubChem CID178124928
Molecular FormulaC22H24F3N5OS
Molecular Weight463.53 g/mol
Exact Mass463.17
IUPAC NameN-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide
SMILESCN1CCC2(Nc3cccc4c(SC(F)(F)F)c(C#CCNC(=O)C5CC5)nn34)CC2C1
InChIInChI=1S/C22H24F3N5OS/c1-29-11-9-21(12-15(21)13-29)27-18-6-2-5-17-19(32-22(23,24)25)16(28-30(17)18)4-3-10-26-20(31)14-7-8-14/h2,5-6,14-15,27H,7-13H2,1H3,(H,26,31)
InChIKeyFXFAJZOTBOCOON-UHFFFAOYSA-N
XLogP3.33
TPSA61.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide (CID 178124928) is N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide is CN1CCC2(Nc3cccc4c(SC(F)(F)F)c(C#CCNC(=O)C5CC5)nn34)CC2C1.
What is the InChIKey of N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide?
The InChIKey is FXFAJZOTBOCOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5OS/c1-29-11-9-21(12-15(21)13-29)27-18-6-2-5-17-19(32-22(23,24)25)16(28-30(17)18)4-3-10-26-20(31)14-7-8-14/h2,5-6,14-15,27H,7-13H2,1H3,(H,26,31).
What are the key properties of N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide?
N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide has a molecular weight of 463.53 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide is sourced from PubChem (CID 178124928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).