N-methyl-4-[4-[5-[5-methyl-1-[[6-(methylamino)-3-pyridinyl]methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]oxane-4-carboxamide

C26H29N7O3 — CID 58538517

IUPACN-methyl-4-[4-[5-[5-methyl-1-[[6-(methylamino)-3-pyridinyl]methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]oxane-4-carboxamide
SMILESCNC(=O)C1(c2ccc(-c3noc(-c4cc(C)n(Cc5ccc(NC)nc5)n4)n3)cc2)CCOCC1
InChIInChI=1S/C26H29N7O3/c1-17-14-21(31-33(17)16-18-4-9-22(27-2)29-15-18)24-30-23(32-36-24)19-5-7-20(8-6-19)26(25(34)28-3)10-12-35-13-11-26/h4-9,14-15H,10-13,16H2,1-3H3,(H,27,29)(H,28,34)
InChIKeyDORQPSJQOIEEJA-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.19
Rot. Bonds7

About N-methyl-4-[4-[5-[5-methyl-1-[[6-(methylamino)-3-pyridinyl]methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]oxane-4-carboxamide

N-methyl-4-[4-[5-[5-methyl-1-[[6-(methylamino)-3-pyridinyl]methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]oxane-4-carboxamide (PubChem CID 58538517) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-methyl-4-[4-[5-[5-methyl-1-[[6-(methylamino)-3-pyridinyl]methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[4-[5-[5-methyl-1-[[6-(methylamino)-3-pyridinyl]methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]oxane-4-carboxamide
PubChem CID58538517
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC NameN-methyl-4-[4-[5-[5-methyl-1-[[6-(methylamino)-3-pyridinyl]methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]oxane-4-carboxamide
SMILESCNC(=O)C1(c2ccc(-c3noc(-c4cc(C)n(Cc5ccc(NC)nc5)n4)n3)cc2)CCOCC1
InChIInChI=1S/C26H29N7O3/c1-17-14-21(31-33(17)16-18-4-9-22(27-2)29-15-18)24-30-23(32-36-24)19-5-7-20(8-6-19)26(25(34)28-3)10-12-35-13-11-26/h4-9,14-15H,10-13,16H2,1-3H3,(H,27,29)(H,28,34)
InChIKeyDORQPSJQOIEEJA-UHFFFAOYSA-N
XLogP3.19
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[5-[5-methyl-1-[[6-(methylamino)-3-pyridinyl]methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]oxane-4-carboxamide?
The IUPAC name of N-methyl-4-[4-[5-[5-methyl-1-[[6-(methylamino)-3-pyridinyl]methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]oxane-4-carboxamide (CID 58538517) is N-methyl-4-[4-[5-[5-methyl-1-[[6-(methylamino)-3-pyridinyl]methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-methyl-4-[4-[5-[5-methyl-1-[[6-(methylamino)-3-pyridinyl]methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]oxane-4-carboxamide?
The canonical SMILES for N-methyl-4-[4-[5-[5-methyl-1-[[6-(methylamino)-3-pyridinyl]methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]oxane-4-carboxamide is CNC(=O)C1(c2ccc(-c3noc(-c4cc(C)n(Cc5ccc(NC)nc5)n4)n3)cc2)CCOCC1.
What is the InChIKey of N-methyl-4-[4-[5-[5-methyl-1-[[6-(methylamino)-3-pyridinyl]methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]oxane-4-carboxamide?
The InChIKey is DORQPSJQOIEEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-17-14-21(31-33(17)16-18-4-9-22(27-2)29-15-18)24-30-23(32-36-24)19-5-7-20(8-6-19)26(25(34)28-3)10-12-35-13-11-26/h4-9,14-15H,10-13,16H2,1-3H3,(H,27,29)(H,28,34).
What are the key properties of N-methyl-4-[4-[5-[5-methyl-1-[[6-(methylamino)-3-pyridinyl]methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]oxane-4-carboxamide?
N-methyl-4-[4-[5-[5-methyl-1-[[6-(methylamino)-3-pyridinyl]methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]oxane-4-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[5-[5-methyl-1-[[6-(methylamino)-3-pyridinyl]methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]oxane-4-carboxamide is sourced from PubChem (CID 58538517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).