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

C22H27F3N6O2S — CID 178124801

IUPAC1-methyl-3-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea
SMILESCNC(=O)NCC#Cc1nn2c(NC3CCN(C4(C)COC4)CC3)cccc2c1SC(F)(F)F
InChIInChI=1S/C22H27F3N6O2S/c1-21(13-33-14-21)30-11-8-15(9-12-30)28-18-7-3-6-17-19(34-22(23,24)25)16(29-31(17)18)5-4-10-27-20(32)26-2/h3,6-7,15,28H,8-14H2,1-2H3,(H2,26,27,32)
InChIKeyPYECMVSXBFNTDI-UHFFFAOYSA-N
MW496.56 g/mol
LogP2.89
Rot. Bonds5

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

1-methyl-3-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea (PubChem CID 178124801) has the molecular formula C22H27F3N6O2S and a molecular weight of 496.56 g/mol. Its IUPAC name is 1-methyl-3-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-methyl-3-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea
PubChem CID178124801
Molecular FormulaC22H27F3N6O2S
Molecular Weight496.56 g/mol
Exact Mass496.19
IUPAC Name1-methyl-3-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea
SMILESCNC(=O)NCC#Cc1nn2c(NC3CCN(C4(C)COC4)CC3)cccc2c1SC(F)(F)F
InChIInChI=1S/C22H27F3N6O2S/c1-21(13-33-14-21)30-11-8-15(9-12-30)28-18-7-3-6-17-19(34-22(23,24)25)16(29-31(17)18)5-4-10-27-20(32)26-2/h3,6-7,15,28H,8-14H2,1-2H3,(H2,26,27,32)
InChIKeyPYECMVSXBFNTDI-UHFFFAOYSA-N
XLogP2.89
TPSA82.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.89
H-Bond Donors ≤ 53
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 1-methyl-3-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea?
The IUPAC name of 1-methyl-3-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea (CID 178124801) is 1-methyl-3-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea.
What is the SMILES notation for 1-methyl-3-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea?
The canonical SMILES for 1-methyl-3-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea is CNC(=O)NCC#Cc1nn2c(NC3CCN(C4(C)COC4)CC3)cccc2c1SC(F)(F)F.
What is the InChIKey of 1-methyl-3-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea?
The InChIKey is PYECMVSXBFNTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O2S/c1-21(13-33-14-21)30-11-8-15(9-12-30)28-18-7-3-6-17-19(34-22(23,24)25)16(29-31(17)18)5-4-10-27-20(32)26-2/h3,6-7,15,28H,8-14H2,1-2H3,(H2,26,27,32).
What are the key properties of 1-methyl-3-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea?
1-methyl-3-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea has a molecular weight of 496.56 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea is sourced from PubChem (CID 178124801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).