N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide

C22H26F3N5O2S — CID 178124935

IUPACN-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide
SMILESCC(=O)NCC#Cc1nn2c(NC3CCN(C4(C)COC4)CC3)cccc2c1SC(F)(F)F
InChIInChI=1S/C22H26F3N5O2S/c1-15(31)26-10-4-5-17-20(33-22(23,24)25)18-6-3-7-19(30(18)28-17)27-16-8-11-29(12-9-16)21(2)13-32-14-21/h3,6-7,16,27H,8-14H2,1-2H3,(H,26,31)
InChIKeyHVZVYDAWQKYORT-UHFFFAOYSA-N
MW481.54 g/mol
LogP3.10
Rot. Bonds5

About N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide

N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide (PubChem CID 178124935) has the molecular formula C22H26F3N5O2S and a molecular weight of 481.54 g/mol. Its IUPAC name is N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide.

Molecular Properties

Compound NameN-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide
PubChem CID178124935
Molecular FormulaC22H26F3N5O2S
Molecular Weight481.54 g/mol
Exact Mass481.18
IUPAC NameN-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide
SMILESCC(=O)NCC#Cc1nn2c(NC3CCN(C4(C)COC4)CC3)cccc2c1SC(F)(F)F
InChIInChI=1S/C22H26F3N5O2S/c1-15(31)26-10-4-5-17-20(33-22(23,24)25)18-6-3-7-19(30(18)28-17)27-16-8-11-29(12-9-16)21(2)13-32-14-21/h3,6-7,16,27H,8-14H2,1-2H3,(H,26,31)
InChIKeyHVZVYDAWQKYORT-UHFFFAOYSA-N
XLogP3.10
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide?
The IUPAC name of N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide (CID 178124935) is N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide.
What is the SMILES notation for N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide?
The canonical SMILES for N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide is CC(=O)NCC#Cc1nn2c(NC3CCN(C4(C)COC4)CC3)cccc2c1SC(F)(F)F.
What is the InChIKey of N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide?
The InChIKey is HVZVYDAWQKYORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O2S/c1-15(31)26-10-4-5-17-20(33-22(23,24)25)18-6-3-7-19(30(18)28-17)27-16-8-11-29(12-9-16)21(2)13-32-14-21/h3,6-7,16,27H,8-14H2,1-2H3,(H,26,31).
What are the key properties of N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide?
N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide has a molecular weight of 481.54 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide is sourced from PubChem (CID 178124935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).