N-[3-[7-[[3-(2-methoxyethyl)-7-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide

C26H30F3N7O2S — CID 178125013

IUPACN-[3-[7-[[3-(2-methoxyethyl)-7-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide
SMILESCOCCN1CCC2(Nc3cccc4c(SC(F)(F)F)c(C#CCNC(=O)c5cnn(C)c5)nn34)C(C)C2C1
InChIInChI=1S/C26H30F3N7O2S/c1-17-19-16-35(12-13-38-3)11-9-25(17,19)32-22-8-4-7-21-23(39-26(27,28)29)20(33-36(21)22)6-5-10-30-24(37)18-14-31-34(2)15-18/h4,7-8,14-15,17,19,32H,9-13,16H2,1-3H3,(H,30,37)
InChIKeyVDPWFDQVZDLGIM-UHFFFAOYSA-N
MW561.63 g/mol
LogP3.23
Rot. Bonds8

About N-[3-[7-[[3-(2-methoxyethyl)-7-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide

N-[3-[7-[[3-(2-methoxyethyl)-7-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide (PubChem CID 178125013) has the molecular formula C26H30F3N7O2S and a molecular weight of 561.63 g/mol. Its IUPAC name is N-[3-[7-[[3-(2-methoxyethyl)-7-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[7-[[3-(2-methoxyethyl)-7-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide
PubChem CID178125013
Molecular FormulaC26H30F3N7O2S
Molecular Weight561.63 g/mol
Exact Mass561.21
IUPAC NameN-[3-[7-[[3-(2-methoxyethyl)-7-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide
SMILESCOCCN1CCC2(Nc3cccc4c(SC(F)(F)F)c(C#CCNC(=O)c5cnn(C)c5)nn34)C(C)C2C1
InChIInChI=1S/C26H30F3N7O2S/c1-17-19-16-35(12-13-38-3)11-9-25(17,19)32-22-8-4-7-21-23(39-26(27,28)29)20(33-36(21)22)6-5-10-30-24(37)18-14-31-34(2)15-18/h4,7-8,14-15,17,19,32H,9-13,16H2,1-3H3,(H,30,37)
InChIKeyVDPWFDQVZDLGIM-UHFFFAOYSA-N
XLogP3.23
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.63
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[7-[[3-(2-methoxyethyl)-7-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[[3-(2-methoxyethyl)-7-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-[7-[[3-(2-methoxyethyl)-7-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide (CID 178125013) is N-[3-[7-[[3-(2-methoxyethyl)-7-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[7-[[3-(2-methoxyethyl)-7-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-[7-[[3-(2-methoxyethyl)-7-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide is COCCN1CCC2(Nc3cccc4c(SC(F)(F)F)c(C#CCNC(=O)c5cnn(C)c5)nn34)C(C)C2C1.
What is the InChIKey of N-[3-[7-[[3-(2-methoxyethyl)-7-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is VDPWFDQVZDLGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O2S/c1-17-19-16-35(12-13-38-3)11-9-25(17,19)32-22-8-4-7-21-23(39-26(27,28)29)20(33-36(21)22)6-5-10-30-24(37)18-14-31-34(2)15-18/h4,7-8,14-15,17,19,32H,9-13,16H2,1-3H3,(H,30,37).
What are the key properties of N-[3-[7-[[3-(2-methoxyethyl)-7-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide?
N-[3-[7-[[3-(2-methoxyethyl)-7-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 561.63 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[[3-(2-methoxyethyl)-7-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 178125013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).