N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide

C21H23F4N5OSe — CID 178125557

IUPACN-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide
SMILESCN1CC[C@@H](Nc2cccc3c([Se]C(F)(F)F)c(C#CCNC(=O)C4CC4)nn23)[C@@H](F)C1
InChIInChI=1S/C21H23F4N5OSe/c1-29-11-9-15(14(22)12-29)27-18-6-2-5-17-19(32-21(23,24)25)16(28-30(17)18)4-3-10-26-20(31)13-7-8-13/h2,5-6,13-15,27H,7-12H2,1H3,(H,26,31)/t14-,15+/m0/s1
InChIKeyMYOAXDJLDDVHLW-LSDHHAIUSA-N
MW516.40 g/mol
LogP1.52
Rot. Bonds5

About N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide

N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide (PubChem CID 178125557) has the molecular formula C21H23F4N5OSe and a molecular weight of 516.40 g/mol. Its IUPAC name is N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide
PubChem CID178125557
Molecular FormulaC21H23F4N5OSe
Molecular Weight516.40 g/mol
Exact Mass517.10
IUPAC NameN-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide
SMILESCN1CC[C@@H](Nc2cccc3c([Se]C(F)(F)F)c(C#CCNC(=O)C4CC4)nn23)[C@@H](F)C1
InChIInChI=1S/C21H23F4N5OSe/c1-29-11-9-15(14(22)12-29)27-18-6-2-5-17-19(32-21(23,24)25)16(28-30(17)18)4-3-10-26-20(31)13-7-8-13/h2,5-6,13-15,27H,7-12H2,1H3,(H,26,31)/t14-,15+/m0/s1
InChIKeyMYOAXDJLDDVHLW-LSDHHAIUSA-N
XLogP1.52
TPSA61.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide (CID 178125557) is N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide is CN1CC[C@@H](Nc2cccc3c([Se]C(F)(F)F)c(C#CCNC(=O)C4CC4)nn23)[C@@H](F)C1.
What is the InChIKey of N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide?
The InChIKey is MYOAXDJLDDVHLW-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H23F4N5OSe/c1-29-11-9-15(14(22)12-29)27-18-6-2-5-17-19(32-21(23,24)25)16(28-30(17)18)4-3-10-26-20(31)13-7-8-13/h2,5-6,13-15,27H,7-12H2,1H3,(H,26,31)/t14-,15+/m0/s1.
What are the key properties of N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide?
N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide has a molecular weight of 516.40 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide is sourced from PubChem (CID 178125557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).